Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556926/Gau-23899.inp" -scrdir="/scratch/webmo-13362/556926/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 23900. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 19-Jan-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb --------------------------------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity --------------------------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------------------- C6H8OCl(-1) 2-chlorocyclohexanone enolate ----------------------------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 5 B8 4 A7 3 D6 0 H 5 B9 4 A8 3 D7 0 H 4 B10 3 A9 2 D8 0 H 4 B11 3 A10 2 D9 0 Cl 3 B12 2 A11 1 D10 0 O 2 B13 3 A12 4 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 Variables: B1 1.50238 B2 1.33961 B3 1.50643 B4 1.53566 B5 1.53413 B6 1.11641 B7 1.11659 B8 1.11652 B9 1.11665 B10 1.11579 B11 1.11549 B12 1.72266 B13 1.50145 B14 1.11491 B15 1.11476 A1 123.03277 A2 123.26689 A3 112.07201 A4 111.80855 A5 110.07272 A6 109.98087 A7 109.88632 A8 110.0348 A9 109.88976 A10 107.97321 A11 117.18188 A12 118.503 A13 107.65286 A14 108.64 D1 -1.51407 D2 15.22943 D3 18.52342 D4 71.7796 D5 -170.24824 D6 74.69366 D7 -167.63263 D8 136.62104 D9 -106.12896 D10 -178.18182 D11 178.24922 D12 -103.03409 D13 140.50722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5024 estimate D2E/DX2 ! ! R2 R(1,6) 1.5341 estimate D2E/DX2 ! ! R3 R(1,15) 1.1149 estimate D2E/DX2 ! ! R4 R(1,16) 1.1148 estimate D2E/DX2 ! ! R5 R(2,3) 1.3396 estimate D2E/DX2 ! ! R6 R(2,14) 1.5014 estimate D2E/DX2 ! ! R7 R(3,4) 1.5064 estimate D2E/DX2 ! ! R8 R(3,13) 1.7227 estimate D2E/DX2 ! ! R9 R(4,5) 1.5357 estimate D2E/DX2 ! ! R10 R(4,11) 1.1158 estimate D2E/DX2 ! ! R11 R(4,12) 1.1155 estimate D2E/DX2 ! ! R12 R(5,6) 1.5338 estimate D2E/DX2 ! ! R13 R(5,9) 1.1165 estimate D2E/DX2 ! ! R14 R(5,10) 1.1167 estimate D2E/DX2 ! ! R15 R(6,7) 1.1164 estimate D2E/DX2 ! ! R16 R(6,8) 1.1166 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.8085 estimate D2E/DX2 ! ! A2 A(2,1,15) 107.6529 estimate D2E/DX2 ! ! A3 A(2,1,16) 108.64 estimate D2E/DX2 ! ! A4 A(6,1,15) 110.5093 estimate D2E/DX2 ! ! A5 A(6,1,16) 110.3182 estimate D2E/DX2 ! ! A6 A(15,1,16) 107.7808 estimate D2E/DX2 ! ! A7 A(1,2,3) 123.0328 estimate D2E/DX2 ! ! A8 A(1,2,14) 118.4638 estimate D2E/DX2 ! ! A9 A(3,2,14) 118.503 estimate D2E/DX2 ! ! A10 A(2,3,4) 123.2669 estimate D2E/DX2 ! ! A11 A(2,3,13) 117.1819 estimate D2E/DX2 ! ! A12 A(4,3,13) 119.4684 estimate D2E/DX2 ! ! A13 A(3,4,5) 112.072 estimate D2E/DX2 ! ! A14 A(3,4,11) 109.8898 estimate D2E/DX2 ! ! A15 A(3,4,12) 107.9732 estimate D2E/DX2 ! ! A16 A(5,4,11) 109.0307 estimate D2E/DX2 ! ! A17 A(5,4,12) 110.0454 estimate D2E/DX2 ! ! A18 A(11,4,12) 107.7323 estimate D2E/DX2 ! ! A19 A(4,5,6) 110.1121 estimate D2E/DX2 ! ! A20 A(4,5,9) 109.8863 estimate D2E/DX2 ! ! A21 A(4,5,10) 110.0348 estimate D2E/DX2 ! ! A22 A(6,5,9) 108.9934 estimate D2E/DX2 ! ! A23 A(6,5,10) 110.6744 estimate D2E/DX2 ! ! A24 A(9,5,10) 107.0843 estimate D2E/DX2 ! ! A25 A(1,6,5) 109.5502 estimate D2E/DX2 ! ! A26 A(1,6,7) 110.0727 estimate D2E/DX2 ! ! A27 A(1,6,8) 109.9809 estimate D2E/DX2 ! ! A28 A(5,6,7) 109.2775 estimate D2E/DX2 ! ! A29 A(5,6,8) 110.6669 estimate D2E/DX2 ! ! A30 A(7,6,8) 107.2628 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 18.5234 estimate D2E/DX2 ! ! D2 D(6,1,2,14) -161.24 estimate D2E/DX2 ! ! D3 D(15,1,2,3) -103.0341 estimate D2E/DX2 ! ! D4 D(15,1,2,14) 77.2025 estimate D2E/DX2 ! ! D5 D(16,1,2,3) 140.5072 estimate D2E/DX2 ! ! D6 D(16,1,2,14) -39.2562 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -48.4029 estimate D2E/DX2 ! ! D8 D(2,1,6,7) 71.7796 estimate D2E/DX2 ! ! D9 D(2,1,6,8) -170.2482 estimate D2E/DX2 ! ! D10 D(15,1,6,5) 71.492 estimate D2E/DX2 ! ! D11 D(15,1,6,7) -168.3255 estimate D2E/DX2 ! ! D12 D(15,1,6,8) -50.3533 estimate D2E/DX2 ! ! D13 D(16,1,6,5) -169.418 estimate D2E/DX2 ! ! D14 D(16,1,6,7) -49.2355 estimate D2E/DX2 ! ! D15 D(16,1,6,8) 68.7367 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -1.5141 estimate D2E/DX2 ! ! D17 D(1,2,3,13) -178.1818 estimate D2E/DX2 ! ! D18 D(14,2,3,4) 178.2492 estimate D2E/DX2 ! ! D19 D(14,2,3,13) 1.5815 estimate D2E/DX2 ! ! D20 D(2,3,4,5) 15.2294 estimate D2E/DX2 ! ! D21 D(2,3,4,11) 136.621 estimate D2E/DX2 ! ! D22 D(2,3,4,12) -106.129 estimate D2E/DX2 ! ! D23 D(13,3,4,5) -168.1754 estimate D2E/DX2 ! ! D24 D(13,3,4,11) -46.7838 estimate D2E/DX2 ! ! D25 D(13,3,4,12) 70.4662 estimate D2E/DX2 ! ! D26 D(3,4,5,6) -45.3745 estimate D2E/DX2 ! ! D27 D(3,4,5,9) 74.6937 estimate D2E/DX2 ! ! D28 D(3,4,5,10) -167.6326 estimate D2E/DX2 ! ! D29 D(11,4,5,6) -167.2588 estimate D2E/DX2 ! ! D30 D(11,4,5,9) -47.1906 estimate D2E/DX2 ! ! D31 D(11,4,5,10) 70.4831 estimate D2E/DX2 ! ! D32 D(12,4,5,6) 74.7842 estimate D2E/DX2 ! ! D33 D(12,4,5,9) -165.1476 estimate D2E/DX2 ! ! D34 D(12,4,5,10) -47.4739 estimate D2E/DX2 ! ! D35 D(4,5,6,1) 63.0375 estimate D2E/DX2 ! ! D36 D(4,5,6,7) -57.6292 estimate D2E/DX2 ! ! D37 D(4,5,6,8) -175.5296 estimate D2E/DX2 ! ! D38 D(9,5,6,1) -57.5692 estimate D2E/DX2 ! ! D39 D(9,5,6,7) -178.2359 estimate D2E/DX2 ! ! D40 D(9,5,6,8) 63.8637 estimate D2E/DX2 ! ! D41 D(10,5,6,1) -175.0831 estimate D2E/DX2 ! ! D42 D(10,5,6,7) 64.2502 estimate D2E/DX2 ! ! D43 D(10,5,6,8) -53.6502 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.502383 3 6 0 1.123071 0.000000 2.232628 4 6 0 2.502206 -0.033281 1.627483 5 6 0 2.483806 0.307770 0.130284 6 6 0 1.350542 -0.452499 -0.569938 7 1 0 1.486921 -1.548630 -0.407885 8 1 0 1.378584 -0.274440 -1.671878 9 1 0 2.325128 1.404336 -0.007526 10 1 0 3.469685 0.058440 -0.331011 11 1 0 3.166728 0.689770 2.157200 12 1 0 2.921161 -1.055551 1.781645 13 17 0 0.947884 -0.048620 3.945667 14 8 0 -1.319937 -0.005451 2.217978 15 1 0 -0.239606 1.035039 -0.338096 16 1 0 -0.815143 -0.671780 -0.356302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502383 0.000000 3 C 2.499183 1.339606 0.000000 4 C 2.985104 2.505552 1.506426 0.000000 5 C 2.506190 2.854238 2.523128 1.535663 0.000000 6 C 1.534128 2.514605 2.847960 2.516095 1.533821 7 H 2.185305 2.873728 3.082685 2.733095 2.174770 8 H 2.184259 3.471563 3.922470 3.493776 2.192778 9 H 2.716328 3.107765 2.904374 2.184343 1.116525 10 H 3.485929 3.924725 3.475954 2.186350 1.116653 11 H 3.893258 3.306469 2.158241 1.115792 2.172716 12 H 3.580730 3.118550 2.133237 1.115493 2.185616 13 Cl 4.058218 2.621160 1.722660 2.791080 4.128344 14 O 2.581025 1.501446 2.443058 3.867588 4.350292 15 H 1.114911 2.125107 3.088173 3.538692 2.857495 16 H 1.114763 2.137862 3.303107 3.917638 3.475536 6 7 8 9 10 6 C 0.000000 7 H 1.116407 0.000000 8 H 1.116586 1.798048 0.000000 9 H 2.171166 3.095624 2.546430 0.000000 10 H 2.192924 2.553417 2.506281 1.796132 0.000000 11 H 3.469956 3.796293 4.334628 2.430007 2.584870 12 H 2.891446 2.663496 3.862189 3.099586 2.450544 13 Cl 4.551477 4.636162 5.638556 4.431209 4.965976 14 O 3.886359 4.141861 4.741873 4.497429 5.426040 15 H 2.189770 3.108233 2.472297 2.612187 3.835706 16 H 2.187217 2.463946 2.588640 3.780636 4.346679 11 12 13 14 15 11 H 0.000000 12 H 1.802079 0.000000 13 Cl 2.943995 3.096889 0.000000 14 O 4.540616 4.390901 2.851278 0.000000 15 H 4.236605 4.342156 4.575486 2.963655 0.000000 16 H 4.901714 4.321812 4.690791 2.706608 1.801334 16 16 H 0.000000 Stoichiometry C6H8ClO(1-) Framework group C1[X(C6H8ClO)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.393339 1.303636 -0.085853 2 6 0 0.063900 0.939048 -0.059696 3 6 0 0.499230 -0.327184 -0.018583 4 6 0 -0.423300 -1.516696 0.039022 5 6 0 -1.867375 -1.145333 -0.328399 6 6 0 -2.279276 0.145363 0.390662 7 1 0 -2.167018 0.005316 1.492547 8 1 0 -3.353007 0.380461 0.194212 9 1 0 -1.950692 -0.989560 -1.430861 10 1 0 -2.557115 -1.982208 -0.062288 11 1 0 -0.063250 -2.310414 -0.657661 12 1 0 -0.386587 -1.930960 1.074089 13 17 0 2.202854 -0.571618 0.055408 14 8 0 1.078758 2.045469 -0.075167 15 1 0 -1.651915 1.588257 -1.132350 16 1 0 -1.548025 2.199851 0.558794 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7051895 1.3962339 0.9594913 Standard basis: 6-31G(d) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 280 primitive gaussians, 140 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 433.3164549504 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.393339 1.303636 -0.085853 2 C 2 1.9255 1.100 0.063900 0.939048 -0.059696 3 C 3 1.9255 1.100 0.499230 -0.327184 -0.018583 4 C 4 1.9255 1.100 -0.423300 -1.516696 0.039022 5 C 5 1.9255 1.100 -1.867375 -1.145333 -0.328399 6 C 6 1.9255 1.100 -2.279276 0.145363 0.390662 7 H 7 1.4430 1.100 -2.167018 0.005316 1.492547 8 H 8 1.4430 1.100 -3.353007 0.380461 0.194212 9 H 9 1.4430 1.100 -1.950692 -0.989560 -1.430861 10 H 10 1.4430 1.100 -2.557115 -1.982208 -0.062288 11 H 11 1.4430 1.100 -0.063250 -2.310414 -0.657661 12 H 12 1.4430 1.100 -0.386587 -1.930960 1.074089 13 Cl 13 1.9735 1.100 2.202854 -0.571618 0.055408 14 O 14 1.7500 1.100 1.078758 2.045469 -0.075167 15 H 15 1.4430 1.100 -1.651915 1.588257 -1.132350 16 H 16 1.4430 1.100 -1.548025 2.199851 0.558794 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 2.19D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5410947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 426. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 1028 363. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 443. Iteration 1 A^-1*A deviation from orthogonality is 3.06D-15 for 1042 962. Error on total polarization charges = 0.00986 SCF Done: E(RB3LYP) = -768.937403048 A.U. after 13 cycles NFock= 13 Conv=0.26D-08 -V/T= 2.0060 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.51449 -19.00594 -10.18040 -10.17603 -10.17543 Alpha occ. eigenvalues -- -10.17334 -10.17025 -10.16829 -9.43063 -7.19383 Alpha occ. eigenvalues -- -7.18556 -7.18490 -0.85574 -0.80289 -0.78847 Alpha occ. eigenvalues -- -0.71049 -0.67590 -0.58929 -0.56645 -0.47450 Alpha occ. eigenvalues -- -0.44703 -0.41805 -0.41059 -0.39209 -0.37461 Alpha occ. eigenvalues -- -0.36677 -0.33435 -0.32218 -0.31200 -0.30405 Alpha occ. eigenvalues -- -0.28049 -0.26054 -0.22662 -0.14796 -0.13387 Alpha virt. eigenvalues -- 0.07458 0.07981 0.11748 0.13227 0.14215 Alpha virt. eigenvalues -- 0.17325 0.17568 0.17591 0.19778 0.20583 Alpha virt. eigenvalues -- 0.22291 0.24394 0.25635 0.27647 0.30346 Alpha virt. eigenvalues -- 0.34574 0.39953 0.43644 0.45954 0.46822 Alpha virt. eigenvalues -- 0.51387 0.54530 0.55121 0.56068 0.58467 Alpha virt. eigenvalues -- 0.60804 0.63608 0.65499 0.66806 0.68756 Alpha virt. eigenvalues -- 0.69059 0.72529 0.73629 0.77397 0.79660 Alpha virt. eigenvalues -- 0.82018 0.85215 0.86779 0.87168 0.87638 Alpha virt. eigenvalues -- 0.87979 0.90567 0.91058 0.92820 0.93672 Alpha virt. eigenvalues -- 0.94773 0.95802 0.97703 1.00257 1.05496 Alpha virt. eigenvalues -- 1.07881 1.10170 1.11903 1.18175 1.19751 Alpha virt. eigenvalues -- 1.22630 1.25088 1.32724 1.43668 1.48472 Alpha virt. eigenvalues -- 1.51623 1.55707 1.59586 1.67695 1.69569 Alpha virt. eigenvalues -- 1.72866 1.80324 1.84088 1.86053 1.88465 Alpha virt. eigenvalues -- 1.92186 1.93274 1.95098 1.97355 1.98832 Alpha virt. eigenvalues -- 1.99954 2.03053 2.04410 2.08784 2.17030 Alpha virt. eigenvalues -- 2.19703 2.23118 2.28142 2.36045 2.36626 Alpha virt. eigenvalues -- 2.38457 2.43117 2.47760 2.48505 2.51922 Alpha virt. eigenvalues -- 2.57844 2.59933 2.70730 2.73124 2.86442 Alpha virt. eigenvalues -- 2.99336 3.10288 3.86748 4.12486 4.19873 Alpha virt. eigenvalues -- 4.27310 4.35055 4.46284 4.51882 4.64756 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.300982 0.336455 -0.116385 -0.025807 -0.032801 0.278919 2 C 0.336455 4.618655 0.487145 -0.011235 -0.013062 -0.022293 3 C -0.116385 0.487145 5.602120 0.327274 -0.036210 0.004439 4 C -0.025807 -0.011235 0.327274 5.083135 0.363109 -0.038789 5 C -0.032801 -0.013062 -0.036210 0.363109 5.022356 0.356947 6 C 0.278919 -0.022293 0.004439 -0.038789 0.356947 5.097730 7 H -0.038664 -0.002334 0.000133 -0.004172 -0.043147 0.372986 8 H -0.028514 0.003574 0.000220 0.005059 -0.035033 0.357582 9 H -0.002473 -0.001000 0.000217 -0.040017 0.373818 -0.045765 10 H 0.005056 0.000302 0.004251 -0.032385 0.364027 -0.035549 11 H -0.000592 0.001398 -0.044507 0.362918 -0.034159 0.007004 12 H 0.001733 -0.004924 -0.050157 0.351364 -0.028579 -0.009491 13 Cl 0.009708 -0.051713 0.112437 -0.070993 0.004520 -0.000906 14 O -0.056848 0.395951 -0.098659 0.003199 -0.000051 0.002548 15 H 0.345861 -0.030313 -0.002942 0.001175 -0.007660 -0.028755 16 H 0.340250 -0.031126 0.004839 -0.000425 0.006262 -0.034438 7 8 9 10 11 12 1 C -0.038664 -0.028514 -0.002473 0.005056 -0.000592 0.001733 2 C -0.002334 0.003574 -0.001000 0.000302 0.001398 -0.004924 3 C 0.000133 0.000220 0.000217 0.004251 -0.044507 -0.050157 4 C -0.004172 0.005059 -0.040017 -0.032385 0.362918 0.351364 5 C -0.043147 -0.035033 0.373818 0.364027 -0.034159 -0.028579 6 C 0.372986 0.357582 -0.045765 -0.035549 0.007004 -0.009491 7 H 0.617684 -0.036799 0.005834 -0.003012 0.000083 0.004019 8 H -0.036799 0.629979 -0.003526 -0.003899 -0.000119 -0.000261 9 H 0.005834 -0.003526 0.616780 -0.035512 -0.006358 0.005745 10 H -0.003012 -0.003899 -0.035512 0.619413 -0.002564 -0.003633 11 H 0.000083 -0.000119 -0.006358 -0.002564 0.640991 -0.046439 12 H 0.004019 -0.000261 0.005745 -0.003633 -0.046439 0.655920 13 Cl -0.000129 0.000016 -0.000047 -0.000146 0.002319 0.005139 14 O 0.000040 -0.000041 -0.000030 0.000001 -0.000029 -0.000009 15 H 0.005368 -0.004250 0.003995 -0.000183 0.000161 -0.000105 16 H -0.004578 -0.002598 0.000176 -0.000133 -0.000013 0.000177 13 14 15 16 1 C 0.009708 -0.056848 0.345861 0.340250 2 C -0.051713 0.395951 -0.030313 -0.031126 3 C 0.112437 -0.098659 -0.002942 0.004839 4 C -0.070993 0.003199 0.001175 -0.000425 5 C 0.004520 -0.000051 -0.007660 0.006262 6 C -0.000906 0.002548 -0.028755 -0.034438 7 H -0.000129 0.000040 0.005368 -0.004578 8 H 0.000016 -0.000041 -0.004250 -0.002598 9 H -0.000047 -0.000030 0.003995 0.000176 10 H -0.000146 0.000001 -0.000183 -0.000133 11 H 0.002319 -0.000029 0.000161 -0.000013 12 H 0.005139 -0.000009 -0.000105 0.000177 13 Cl 17.135518 0.015221 -0.000172 -0.000162 14 O 0.015221 8.574042 0.001861 0.005411 15 H -0.000172 0.001861 0.624595 -0.036631 16 H -0.000162 0.005411 -0.036631 0.632111 Mulliken charges: 1 1 C -0.316881 2 C 0.324520 3 C -0.194215 4 C -0.273411 5 C -0.260337 6 C -0.262168 7 H 0.126689 8 H 0.118608 9 H 0.128164 10 H 0.123968 11 H 0.119907 12 H 0.119501 13 Cl -0.160610 14 O -0.842606 15 H 0.127994 16 H 0.120878 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.068009 2 C 0.324520 3 C -0.194215 4 C -0.034003 5 C -0.008206 6 C -0.016872 13 Cl -0.160610 14 O -0.842606 Electronic spatial extent (au): = 1209.5742 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.1541 Y= -6.3116 Z= 0.1563 Tot= 9.5416 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.7051 YY= -73.5401 ZZ= -57.3301 XY= -6.6943 XZ= 0.3484 YZ= 0.6191 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5133 YY= -7.3483 ZZ= 8.8616 XY= -6.6943 XZ= 0.3484 YZ= 0.6191 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.3947 YYY= -30.9908 ZZZ= -0.0306 XYY= -16.0921 XXY= -5.1186 XXZ= -0.3976 XZZ= 1.0742 YZZ= 0.2779 YYZ= 1.3116 XYZ= 1.0575 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -992.7485 YYYY= -616.7646 ZZZZ= -101.5879 XXXY= -4.1472 XXXZ= 3.1266 YYYX= -33.1977 YYYZ= 4.7021 ZZZX= 1.0453 ZZZY= -0.7989 XXYY= -273.7341 XXZZ= -182.4418 YYZZ= -107.3264 XXYZ= -0.4175 YYXZ= -0.1044 ZZXY= -1.0159 N-N= 4.333164549504D+02 E-N=-2.692118977660D+03 KE= 7.643570633798D+02 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006798544 -0.001184594 -0.003943311 2 6 -0.119831482 -0.003096780 0.065431514 3 6 0.013414046 0.003368623 -0.031471941 4 6 0.009238632 0.000306131 0.015491294 5 6 0.005828062 0.002246763 -0.006330948 6 6 0.002013417 -0.001201536 -0.012082217 7 1 -0.001843740 0.010215171 -0.001955027 8 1 0.000521168 -0.003186208 0.010553919 9 1 0.001944818 -0.010321781 0.001695128 10 1 -0.009639946 0.003182177 0.005618391 11 1 -0.002123840 -0.008679568 -0.003720380 12 1 0.004321955 0.008147164 -0.002200548 13 17 0.009459181 -0.000654525 0.026981827 14 8 0.086936386 0.001262121 -0.065825077 15 1 0.000499701 -0.009311494 -0.001694916 16 1 0.006060186 0.008908336 0.003452293 ------------------------------------------------------------------- Cartesian Forces: Max 0.119831482 RMS 0.026631904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.107803986 RMS 0.013554543 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00530 0.00611 0.01240 0.01284 0.01734 Eigenvalues --- 0.03017 0.03151 0.04251 0.04328 0.04916 Eigenvalues --- 0.05283 0.05767 0.06036 0.07310 0.07793 Eigenvalues --- 0.07885 0.09304 0.09362 0.09376 0.11676 Eigenvalues --- 0.12061 0.18545 0.19094 0.24284 0.24956 Eigenvalues --- 0.25000 0.27963 0.28249 0.28413 0.31142 Eigenvalues --- 0.31674 0.31906 0.31913 0.31919 0.31931 Eigenvalues --- 0.31994 0.32025 0.32086 0.32101 0.32226 Eigenvalues --- 0.33296 0.55139 RFO step: Lambda=-4.56210875D-02 EMin= 5.29954206D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.838 Iteration 1 RMS(Cart)= 0.03650364 RMS(Int)= 0.00566156 Iteration 2 RMS(Cart)= 0.00552724 RMS(Int)= 0.00008385 Iteration 3 RMS(Cart)= 0.00002248 RMS(Int)= 0.00008265 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008265 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83909 0.00479 0.00000 0.01228 0.01237 2.85146 R2 2.89908 0.00191 0.00000 0.00231 0.00235 2.90143 R3 2.10688 -0.00823 0.00000 -0.01882 -0.01882 2.08806 R4 2.10660 -0.01091 0.00000 -0.02495 -0.02495 2.08165 R5 2.53149 0.02915 0.00000 0.04119 0.04124 2.57273 R6 2.83732 -0.10780 0.00000 -0.24568 -0.24568 2.59164 R7 2.84673 0.00395 0.00000 0.01095 0.01092 2.85765 R8 3.25536 0.02589 0.00000 0.05733 0.05733 3.31268 R9 2.90198 -0.00031 0.00000 -0.00267 -0.00274 2.89924 R10 2.10854 -0.00866 0.00000 -0.01987 -0.01987 2.08867 R11 2.10798 -0.00614 0.00000 -0.01406 -0.01406 2.09391 R12 2.89850 -0.00073 0.00000 -0.00352 -0.00359 2.89491 R13 2.10993 -0.01064 0.00000 -0.02445 -0.02445 2.08548 R14 2.11017 -0.01154 0.00000 -0.02652 -0.02652 2.08365 R15 2.10970 -0.01054 0.00000 -0.02420 -0.02420 2.08550 R16 2.11004 -0.01091 0.00000 -0.02508 -0.02508 2.08496 A1 1.95143 0.00537 0.00000 0.01633 0.01637 1.96779 A2 1.87890 0.00086 0.00000 0.01244 0.01247 1.89137 A3 1.89613 -0.00253 0.00000 -0.00713 -0.00724 1.88889 A4 1.92875 -0.00341 0.00000 -0.01342 -0.01352 1.91523 A5 1.92542 0.00063 0.00000 0.00634 0.00624 1.93166 A6 1.88113 -0.00114 0.00000 -0.01554 -0.01553 1.86560 A7 2.14733 -0.01326 0.00000 -0.03398 -0.03386 2.11346 A8 2.06758 -0.01670 0.00000 -0.04916 -0.04924 2.01835 A9 2.06827 0.02996 0.00000 0.08317 0.08309 2.15136 A10 2.15141 0.00583 0.00000 0.02079 0.02080 2.17221 A11 2.04521 0.01680 0.00000 0.04566 0.04565 2.09086 A12 2.08512 -0.02263 0.00000 -0.06634 -0.06635 2.01877 A13 1.95603 -0.00333 0.00000 -0.00960 -0.00971 1.94632 A14 1.91794 0.00221 0.00000 0.01072 0.01075 1.92869 A15 1.88449 0.00462 0.00000 0.02833 0.02835 1.91284 A16 1.90294 0.00106 0.00000 0.00224 0.00224 1.90519 A17 1.92066 -0.00150 0.00000 -0.01037 -0.01026 1.91039 A18 1.88028 -0.00305 0.00000 -0.02181 -0.02201 1.85828 A19 1.92182 0.00446 0.00000 0.00980 0.00972 1.93154 A20 1.91788 -0.00067 0.00000 -0.00437 -0.00438 1.91350 A21 1.92047 -0.00287 0.00000 -0.00640 -0.00641 1.91406 A22 1.90229 -0.00191 0.00000 -0.00312 -0.00309 1.89920 A23 1.93163 0.00031 0.00000 0.00542 0.00546 1.93710 A24 1.86897 0.00054 0.00000 -0.00173 -0.00176 1.86721 A25 1.91201 0.00267 0.00000 0.00491 0.00491 1.91692 A26 1.92113 -0.00059 0.00000 -0.00514 -0.00516 1.91597 A27 1.91953 -0.00073 0.00000 0.00488 0.00487 1.92440 A28 1.90725 -0.00096 0.00000 -0.00189 -0.00188 1.90538 A29 1.93150 -0.00037 0.00000 0.00161 0.00156 1.93306 A30 1.87209 -0.00011 0.00000 -0.00467 -0.00466 1.86743 D1 0.32329 -0.00062 0.00000 -0.00130 -0.00131 0.32198 D2 -2.81417 -0.00138 0.00000 -0.01053 -0.01023 -2.82440 D3 -1.79828 -0.00028 0.00000 -0.00301 -0.00324 -1.80152 D4 1.34744 -0.00104 0.00000 -0.01224 -0.01216 1.33528 D5 2.45231 0.00192 0.00000 0.01237 0.01224 2.46455 D6 -0.68515 0.00116 0.00000 0.00314 0.00332 -0.68183 D7 -0.84479 0.00015 0.00000 0.00354 0.00357 -0.84122 D8 1.25279 0.00027 0.00000 0.00109 0.00112 1.25391 D9 -2.97139 -0.00066 0.00000 -0.00479 -0.00477 -2.97616 D10 1.24777 0.00247 0.00000 0.02098 0.02095 1.26873 D11 -2.93783 0.00260 0.00000 0.01853 0.01850 -2.91934 D12 -0.87883 0.00167 0.00000 0.01265 0.01261 -0.86622 D13 -2.95690 -0.00069 0.00000 -0.00277 -0.00278 -2.95968 D14 -0.85932 -0.00056 0.00000 -0.00522 -0.00524 -0.86456 D15 1.19968 -0.00150 0.00000 -0.01109 -0.01113 1.18856 D16 -0.02643 -0.00061 0.00000 -0.00349 -0.00353 -0.02995 D17 -3.10986 0.00027 0.00000 -0.00332 -0.00348 -3.11334 D18 3.11104 0.00004 0.00000 0.00544 0.00577 3.11680 D19 0.02760 0.00092 0.00000 0.00562 0.00582 0.03342 D20 0.26580 -0.00021 0.00000 0.00105 0.00115 0.26695 D21 2.38449 0.00045 0.00000 0.00491 0.00490 2.38939 D22 -1.85230 0.00066 0.00000 0.00096 0.00110 -1.85120 D23 -2.93521 0.00017 0.00000 0.00450 0.00453 -2.93068 D24 -0.81653 0.00082 0.00000 0.00836 0.00829 -0.80824 D25 1.22987 0.00103 0.00000 0.00441 0.00448 1.23435 D26 -0.79193 0.00068 0.00000 0.00390 0.00390 -0.78803 D27 1.30365 0.00070 0.00000 0.00344 0.00340 1.30705 D28 -2.92574 -0.00076 0.00000 -0.00514 -0.00513 -2.93087 D29 -2.91922 -0.00066 0.00000 -0.00488 -0.00482 -2.92404 D30 -0.82363 -0.00063 0.00000 -0.00534 -0.00532 -0.82895 D31 1.23016 -0.00209 0.00000 -0.01392 -0.01386 1.21630 D32 1.30523 0.00330 0.00000 0.02632 0.02631 1.33154 D33 -2.88237 0.00332 0.00000 0.02586 0.02581 -2.85656 D34 -0.82858 0.00186 0.00000 0.01728 0.01727 -0.81130 D35 1.10021 0.00093 0.00000 -0.00421 -0.00428 1.09593 D36 -1.00582 0.00060 0.00000 0.00025 0.00019 -1.00562 D37 -3.06357 0.00155 0.00000 0.00616 0.00612 -3.05745 D38 -1.00477 0.00021 0.00000 -0.00290 -0.00292 -1.00769 D39 -3.11080 -0.00012 0.00000 0.00155 0.00155 -3.10925 D40 1.11463 0.00082 0.00000 0.00747 0.00747 1.12211 D41 -3.05578 0.00052 0.00000 -0.00207 -0.00209 -3.05786 D42 1.12138 0.00020 0.00000 0.00238 0.00239 1.12376 D43 -0.93637 0.00114 0.00000 0.00829 0.00831 -0.92806 Item Value Threshold Converged? Maximum Force 0.107804 0.000450 NO RMS Force 0.013555 0.000300 NO Maximum Displacement 0.252652 0.001800 NO RMS Displacement 0.037872 0.001200 NO Predicted change in Energy=-2.435541D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013282 -0.003133 0.004555 2 6 0 -0.040575 -0.003045 1.513236 3 6 0 1.112354 -0.000672 2.237281 4 6 0 2.499831 -0.035301 1.636888 5 6 0 2.474163 0.303625 0.140802 6 6 0 1.341323 -0.448559 -0.564663 7 1 0 1.473785 -1.532937 -0.408117 8 1 0 1.374393 -0.273493 -1.653497 9 1 0 2.317620 1.388058 0.008865 10 1 0 3.450323 0.061777 -0.311293 11 1 0 3.165372 0.676341 2.158676 12 1 0 2.941668 -1.041333 1.779905 13 17 0 1.041444 -0.043623 3.988317 14 8 0 -1.287467 0.000439 2.084281 15 1 0 -0.248797 1.017237 -0.348005 16 1 0 -0.821124 -0.660276 -0.354596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508928 0.000000 3 C 2.500426 1.361429 0.000000 4 C 2.996879 2.543617 1.512205 0.000000 5 C 2.509989 2.881237 2.518402 1.534211 0.000000 6 C 1.535372 2.534914 2.846739 2.521855 1.531923 7 H 2.173009 2.885387 3.078409 2.734544 2.162181 8 H 2.178961 3.479004 3.909124 3.485682 2.182216 9 H 2.714506 3.124001 2.889131 2.170164 1.103589 10 H 3.478582 3.939476 3.459079 2.169855 1.102619 11 H 3.899457 3.340098 2.163195 1.105279 2.165296 12 H 3.600203 3.169058 2.153732 1.108051 2.171206 13 Cl 4.121219 2.701562 1.752997 2.766980 4.120271 14 O 2.439020 1.371439 2.404693 3.813799 4.244866 15 H 1.104953 2.132733 3.093958 3.550012 2.857041 16 H 1.101560 2.128382 3.300188 3.922415 3.468925 6 7 8 9 10 6 C 0.000000 7 H 1.103598 0.000000 8 H 1.103313 1.773992 0.000000 9 H 2.157604 3.068900 2.532564 0.000000 10 H 2.184610 2.541493 2.494675 1.773285 0.000000 11 H 3.465420 3.785605 4.317691 2.418039 2.561178 12 H 2.899911 2.680260 3.851516 3.070499 2.418407 13 Cl 4.580778 4.661932 5.656302 4.417508 4.929549 14 O 3.758861 4.023408 4.596903 4.385145 5.309349 15 H 2.173471 3.078034 2.450517 2.617511 3.820699 16 H 2.182917 2.455812 2.580123 3.765567 4.332262 11 12 13 14 15 11 H 0.000000 12 H 1.773109 0.000000 13 Cl 2.894305 3.079506 0.000000 14 O 4.504460 4.366179 3.008509 0.000000 15 H 4.249260 4.352560 4.646917 2.833501 0.000000 16 H 4.898493 4.342799 4.765534 2.569463 1.772470 16 16 H 0.000000 Stoichiometry C6H8ClO(1-) Framework group C1[X(C6H8ClO)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.477821 1.225454 -0.079194 2 6 0 0.013659 0.998045 -0.053964 3 6 0 0.532515 -0.260124 -0.018081 4 6 0 -0.294025 -1.525245 0.037275 5 6 0 -1.759684 -1.256238 -0.327803 6 6 0 -2.273491 -0.002275 0.386597 7 1 0 -2.155857 -0.132115 1.476199 8 1 0 -3.349864 0.144299 0.193627 9 1 0 -1.848997 -1.106820 -1.417576 10 1 0 -2.373318 -2.135881 -0.071968 11 1 0 0.117164 -2.286772 -0.650215 12 1 0 -0.240952 -1.959611 1.055257 13 17 0 2.269647 -0.484329 0.053360 14 8 0 0.787117 2.130362 -0.075546 15 1 0 -1.772071 1.491476 -1.110489 16 1 0 -1.703969 2.098425 0.553430 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6490958 1.4032733 0.9546559 Standard basis: 6-31G(d) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 280 primitive gaussians, 140 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 433.5596852390 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.477821 1.225454 -0.079194 2 C 2 1.9255 1.100 0.013659 0.998045 -0.053964 3 C 3 1.9255 1.100 0.532515 -0.260124 -0.018081 4 C 4 1.9255 1.100 -0.294025 -1.525245 0.037275 5 C 5 1.9255 1.100 -1.759684 -1.256238 -0.327803 6 C 6 1.9255 1.100 -2.273491 -0.002275 0.386597 7 H 7 1.4430 1.100 -2.155857 -0.132115 1.476199 8 H 8 1.4430 1.100 -3.349864 0.144299 0.193627 9 H 9 1.4430 1.100 -1.848997 -1.106820 -1.417576 10 H 10 1.4430 1.100 -2.373318 -2.135881 -0.071968 11 H 11 1.4430 1.100 0.117164 -2.286772 -0.650215 12 H 12 1.4430 1.100 -0.240952 -1.959611 1.055257 13 Cl 13 1.9735 1.100 2.269647 -0.484329 0.053360 14 O 14 1.7500 1.100 0.787117 2.130362 -0.075546 15 H 15 1.4430 1.100 -1.772071 1.491476 -1.110489 16 H 16 1.4430 1.100 -1.703969 2.098425 0.553430 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 2.17D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-13362/556926/Gau-23900.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999383 -0.001413 -0.000349 -0.035099 Ang= -4.03 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5402892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1332. Iteration 1 A*A^-1 deviation from orthogonality is 1.15D-15 for 860 255. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1332. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 1324 610. Error on total polarization charges = 0.01009 SCF Done: E(RB3LYP) = -768.967713663 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0058 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006491357 -0.000982081 -0.006648116 2 6 -0.081689724 -0.001877128 0.047858489 3 6 0.014287510 0.002434667 -0.027206964 4 6 -0.000707521 -0.000293782 0.008530734 5 6 0.001823081 0.000089380 -0.002606828 6 6 -0.000087760 0.001248094 -0.005153231 7 1 -0.000526719 0.002380128 -0.000701969 8 1 0.000687970 -0.001241425 0.002712999 9 1 0.000719727 -0.002501036 0.000594576 10 1 -0.002457386 0.000847911 0.001122837 11 1 0.000063439 -0.002880436 -0.000976082 12 1 0.003347254 0.002434102 -0.000900985 13 17 0.000261759 -0.000727672 0.014421320 14 8 0.057135540 0.001065571 -0.031961116 15 1 -0.000557972 -0.002735015 -0.000868654 16 1 0.001209446 0.002738722 0.001782991 ------------------------------------------------------------------- Cartesian Forces: Max 0.081689724 RMS 0.017494574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065251221 RMS 0.007687498 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.03D-02 DEPred=-2.44D-02 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 3.06D-01 DXNew= 5.0454D-01 9.1935D-01 Trust test= 1.24D+00 RLast= 3.06D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00530 0.00605 0.01226 0.01339 0.01818 Eigenvalues --- 0.03004 0.03115 0.04199 0.04267 0.04908 Eigenvalues --- 0.05281 0.05775 0.06033 0.07338 0.07849 Eigenvalues --- 0.07980 0.09197 0.09408 0.09499 0.11722 Eigenvalues --- 0.12114 0.15924 0.18542 0.19274 0.24869 Eigenvalues --- 0.25588 0.27697 0.28010 0.28367 0.28583 Eigenvalues --- 0.31273 0.31751 0.31909 0.31916 0.31927 Eigenvalues --- 0.31982 0.32016 0.32066 0.32093 0.33223 Eigenvalues --- 0.34550 0.55550 RFO step: Lambda=-6.34527167D-03 EMin= 5.29713650D-03 Quartic linear search produced a step of 0.70032. Iteration 1 RMS(Cart)= 0.01830659 RMS(Int)= 0.00695356 Iteration 2 RMS(Cart)= 0.00679386 RMS(Int)= 0.00016005 Iteration 3 RMS(Cart)= 0.00000738 RMS(Int)= 0.00015993 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015993 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85146 0.00907 0.00866 0.03498 0.04388 2.89534 R2 2.90143 0.00140 0.00165 0.00443 0.00600 2.90743 R3 2.08806 -0.00214 -0.01318 0.00760 -0.00557 2.08248 R4 2.08165 -0.00309 -0.01747 0.00876 -0.00871 2.07293 R5 2.57273 0.01051 0.02888 -0.00278 0.02640 2.59913 R6 2.59164 -0.06525 -0.17205 -0.09305 -0.26510 2.32654 R7 2.85765 -0.00023 0.00765 -0.01066 -0.00293 2.85472 R8 3.31268 0.01441 0.04015 0.01581 0.05596 3.36864 R9 2.89924 0.00075 -0.00192 0.00712 0.00494 2.90418 R10 2.08867 -0.00227 -0.01391 0.00797 -0.00594 2.08274 R11 2.09391 -0.00101 -0.00985 0.00876 -0.00109 2.09283 R12 2.89491 -0.00023 -0.00251 0.00017 -0.00259 2.89233 R13 2.08548 -0.00263 -0.01712 0.01065 -0.00647 2.07901 R14 2.08365 -0.00282 -0.01857 0.01169 -0.00688 2.07677 R15 2.08550 -0.00249 -0.01695 0.01112 -0.00583 2.07967 R16 2.08496 -0.00286 -0.01756 0.01008 -0.00748 2.07748 A1 1.96779 0.00546 0.01146 0.01996 0.03154 1.99934 A2 1.89137 -0.00053 0.00874 -0.02207 -0.01342 1.87795 A3 1.88889 -0.00297 -0.00507 -0.01825 -0.02352 1.86537 A4 1.91523 -0.00215 -0.00947 0.00476 -0.00470 1.91053 A5 1.93166 0.00003 0.00437 -0.00275 0.00168 1.93334 A6 1.86560 -0.00013 -0.01088 0.01772 0.00668 1.87228 A7 2.11346 -0.01309 -0.02371 -0.04862 -0.07181 2.04165 A8 2.01835 -0.00031 -0.03448 0.05139 0.01663 2.03498 A9 2.15136 0.01339 0.05819 -0.00273 0.05519 2.20655 A10 2.17221 0.00863 0.01457 0.03651 0.05134 2.22355 A11 2.09086 -0.00297 0.03197 -0.07123 -0.03949 2.05137 A12 2.01877 -0.00567 -0.04646 0.03349 -0.01322 2.00555 A13 1.94632 -0.00198 -0.00680 -0.00395 -0.01103 1.93529 A14 1.92869 0.00106 0.00753 -0.00531 0.00224 1.93093 A15 1.91284 0.00278 0.01985 -0.00915 0.01079 1.92362 A16 1.90519 0.00047 0.00157 -0.00070 0.00097 1.90616 A17 1.91039 -0.00069 -0.00719 0.00330 -0.00376 1.90663 A18 1.85828 -0.00163 -0.01541 0.01684 0.00124 1.85951 A19 1.93154 0.00113 0.00681 -0.01127 -0.00503 1.92651 A20 1.91350 -0.00046 -0.00307 0.00429 0.00128 1.91477 A21 1.91406 -0.00043 -0.00449 0.00694 0.00267 1.91674 A22 1.89920 -0.00044 -0.00217 0.00032 -0.00163 1.89757 A23 1.93710 0.00009 0.00383 -0.00493 -0.00096 1.93613 A24 1.86721 0.00007 -0.00123 0.00529 0.00395 1.87116 A25 1.91692 0.00049 0.00344 -0.00712 -0.00394 1.91298 A26 1.91597 -0.00032 -0.00361 0.00828 0.00465 1.92063 A27 1.92440 0.00045 0.00341 -0.00182 0.00172 1.92612 A28 1.90538 0.00002 -0.00131 0.00217 0.00095 1.90632 A29 1.93306 -0.00041 0.00109 -0.00588 -0.00476 1.92830 A30 1.86743 -0.00026 -0.00326 0.00490 0.00160 1.86902 D1 0.32198 -0.00049 -0.00092 -0.00215 -0.00296 0.31902 D2 -2.82440 -0.00087 -0.00717 0.00578 -0.00110 -2.82550 D3 -1.80152 -0.00094 -0.00227 -0.00571 -0.00798 -1.80951 D4 1.33528 -0.00132 -0.00851 0.00222 -0.00612 1.32916 D5 2.46455 0.00105 0.00857 -0.00540 0.00293 2.46749 D6 -0.68183 0.00067 0.00233 0.00253 0.00479 -0.67704 D7 -0.84122 -0.00046 0.00250 -0.01381 -0.01124 -0.85245 D8 1.25391 -0.00032 0.00078 -0.01041 -0.00963 1.24428 D9 -2.97616 -0.00056 -0.00334 -0.00050 -0.00380 -2.97997 D10 1.26873 0.00100 0.01467 -0.02524 -0.01051 1.25821 D11 -2.91934 0.00114 0.01295 -0.02183 -0.00891 -2.92824 D12 -0.86622 0.00090 0.00883 -0.01192 -0.00308 -0.86930 D13 -2.95968 -0.00046 -0.00195 -0.00222 -0.00420 -2.96388 D14 -0.86456 -0.00033 -0.00367 0.00118 -0.00259 -0.86715 D15 1.18856 -0.00057 -0.00779 0.01109 0.00324 1.19179 D16 -0.02995 0.00000 -0.00247 0.00784 0.00545 -0.02451 D17 -3.11334 0.00035 -0.00244 0.03342 0.03072 -3.08262 D18 3.11680 0.00046 0.00404 -0.00084 0.00354 3.12034 D19 0.03342 0.00081 0.00407 0.02473 0.02881 0.06223 D20 0.26695 0.00032 0.00080 0.00183 0.00267 0.26962 D21 2.38939 0.00030 0.00343 -0.00543 -0.00203 2.38736 D22 -1.85120 0.00060 0.00077 0.00648 0.00740 -1.84380 D23 -2.93068 0.00004 0.00317 -0.02598 -0.02290 -2.95359 D24 -0.80824 0.00002 0.00580 -0.03324 -0.02761 -0.83585 D25 1.23435 0.00032 0.00314 -0.02133 -0.01817 1.21618 D26 -0.78803 0.00009 0.00273 -0.00955 -0.00687 -0.79491 D27 1.30705 -0.00003 0.00238 -0.01350 -0.01124 1.29582 D28 -2.93087 -0.00047 -0.00359 -0.00051 -0.00411 -2.93499 D29 -2.92404 -0.00025 -0.00338 0.00025 -0.00311 -2.92715 D30 -0.82895 -0.00038 -0.00373 -0.00370 -0.00747 -0.83642 D31 1.21630 -0.00082 -0.00970 0.00928 -0.00035 1.21596 D32 1.33154 0.00183 0.01842 -0.02142 -0.00303 1.32851 D33 -2.85656 0.00170 0.01808 -0.02537 -0.00740 -2.86395 D34 -0.81130 0.00126 0.01210 -0.01238 -0.00027 -0.81157 D35 1.09593 -0.00027 -0.00300 0.00938 0.00617 1.10210 D36 -1.00562 -0.00019 0.00014 0.00224 0.00229 -1.00333 D37 -3.05745 0.00036 0.00428 -0.00160 0.00257 -3.05488 D38 -1.00769 -0.00012 -0.00205 0.01084 0.00872 -0.99897 D39 -3.10925 -0.00004 0.00109 0.00370 0.00484 -3.10441 D40 1.12211 0.00050 0.00523 -0.00014 0.00512 1.12723 D41 -3.05786 0.00002 -0.00146 0.00707 0.00546 -3.05240 D42 1.12376 0.00009 0.00167 -0.00007 0.00158 1.12535 D43 -0.92806 0.00064 0.00582 -0.00391 0.00186 -0.92620 Item Value Threshold Converged? Maximum Force 0.065251 0.000450 NO RMS Force 0.007687 0.000300 NO Maximum Displacement 0.137729 0.001800 NO RMS Displacement 0.023054 0.001200 NO Predicted change in Energy=-1.418262D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014101 -0.005064 0.009479 2 6 0 -0.088324 0.006883 1.539783 3 6 0 1.105725 0.006655 2.222400 4 6 0 2.497555 -0.033502 1.636509 5 6 0 2.471160 0.306347 0.137962 6 6 0 1.342118 -0.454463 -0.561339 7 1 0 1.479522 -1.534555 -0.401185 8 1 0 1.376439 -0.281879 -1.646517 9 1 0 2.304781 1.385721 0.005188 10 1 0 3.443885 0.069136 -0.315128 11 1 0 3.159139 0.677159 2.158018 12 1 0 2.942275 -1.038249 1.775113 13 17 0 1.037615 -0.072702 4.001940 14 8 0 -1.214584 0.018980 2.036903 15 1 0 -0.241416 1.013972 -0.343091 16 1 0 -0.820760 -0.659335 -0.343403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532149 0.000000 3 C 2.480155 1.375398 0.000000 4 C 2.992733 2.588003 1.510653 0.000000 5 C 2.507989 2.933554 2.509803 1.536827 0.000000 6 C 1.538545 2.583353 2.831557 2.518487 1.530552 7 H 2.176902 2.932837 3.065658 2.727957 2.159386 8 H 2.180035 3.518724 3.889095 3.478054 2.174579 9 H 2.703981 3.159608 2.873254 2.170844 1.100164 10 H 3.473981 3.990121 3.451078 2.171396 1.098978 11 H 3.892442 3.373055 2.161071 1.102136 2.165974 12 H 3.595149 3.214376 2.159816 1.107476 2.170288 13 Cl 4.129216 2.708558 1.782609 2.779968 4.138726 14 O 2.356308 1.231153 2.327745 3.734040 4.156113 15 H 1.102003 2.140766 3.067772 3.538076 2.844331 16 H 1.096948 2.127604 3.276924 3.914452 3.464245 6 7 8 9 10 6 C 0.000000 7 H 1.100513 0.000000 8 H 1.099353 1.769372 0.000000 9 H 2.152661 3.061733 2.524053 0.000000 10 H 2.179955 2.537312 2.483978 1.770185 0.000000 11 H 3.460786 3.776548 4.309556 2.422120 2.562659 12 H 2.891421 2.668753 3.838163 3.068333 2.418062 13 Cl 4.589332 4.660451 5.662475 4.439226 4.944423 14 O 3.675831 3.951703 4.513480 4.287398 5.218803 15 H 2.170602 3.075711 2.448592 2.596655 3.804595 16 H 2.183462 2.461838 2.582298 3.751370 4.326507 11 12 13 14 15 11 H 0.000000 12 H 1.770952 0.000000 13 Cl 2.909158 3.085250 0.000000 14 O 4.424628 4.297179 2.990347 0.000000 15 H 4.234710 4.339849 4.657904 2.757071 0.000000 16 H 4.887016 4.334988 4.762320 2.506206 1.770761 16 16 H 0.000000 Stoichiometry C6H8ClO(1-) Framework group C1[X(C6H8ClO)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.486852 1.210337 -0.066184 2 6 0 0.036152 1.043228 -0.062727 3 6 0 0.522661 -0.242929 -0.033917 4 6 0 -0.274937 -1.524530 0.024459 5 6 0 -1.747955 -1.269803 -0.332150 6 6 0 -2.267247 -0.030612 0.400881 7 1 0 -2.139325 -0.170697 1.484920 8 1 0 -3.342923 0.102497 0.217089 9 1 0 -1.844291 -1.105391 -1.415685 10 1 0 -2.350134 -2.154631 -0.082728 11 1 0 0.141822 -2.273276 -0.668646 12 1 0 -0.215978 -1.966128 1.038372 13 17 0 2.290106 -0.453438 0.063654 14 8 0 0.704135 2.077070 -0.089320 15 1 0 -1.791157 1.470572 -1.092872 16 1 0 -1.713838 2.074787 0.569819 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6990891 1.4008184 0.9607845 Standard basis: 6-31G(d) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 280 primitive gaussians, 140 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 435.8111265051 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.486852 1.210337 -0.066184 2 C 2 1.9255 1.100 0.036152 1.043228 -0.062727 3 C 3 1.9255 1.100 0.522661 -0.242929 -0.033917 4 C 4 1.9255 1.100 -0.274937 -1.524530 0.024459 5 C 5 1.9255 1.100 -1.747955 -1.269803 -0.332150 6 C 6 1.9255 1.100 -2.267247 -0.030612 0.400881 7 H 7 1.4430 1.100 -2.139325 -0.170697 1.484920 8 H 8 1.4430 1.100 -3.342923 0.102497 0.217089 9 H 9 1.4430 1.100 -1.844291 -1.105391 -1.415685 10 H 10 1.4430 1.100 -2.350134 -2.154631 -0.082728 11 H 11 1.4430 1.100 0.141822 -2.273276 -0.668646 12 H 12 1.4430 1.100 -0.215978 -1.966128 1.038372 13 Cl 13 1.9735 1.100 2.290106 -0.453438 0.063654 14 O 14 1.7500 1.100 0.704135 2.077070 -0.089320 15 H 15 1.4430 1.100 -1.791157 1.470572 -1.092872 16 H 16 1.4430 1.100 -1.713838 2.074787 0.569819 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 2.19D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-13362/556926/Gau-23900.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999977 -0.000535 -0.000559 -0.006760 Ang= -0.78 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5394843. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1341. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1329 773. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1341. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 1328 814. Error on total polarization charges = 0.01035 SCF Done: E(RB3LYP) = -768.974051455 A.U. after 11 cycles NFock= 11 Conv=0.76D-08 -V/T= 2.0054 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009449223 -0.000515261 -0.006570553 2 6 0.039191336 -0.003445200 -0.012878211 3 6 0.014988182 0.002123452 -0.014742864 4 6 -0.006068081 -0.000587971 0.005062112 5 6 0.000741484 -0.001931051 0.000000924 6 6 -0.002444853 0.003573650 -0.000811910 7 1 -0.000442660 0.000480394 -0.000370264 8 1 0.000238794 -0.001097169 -0.000031465 9 1 0.000699381 -0.000405107 0.000460436 10 1 -0.000095814 0.000497878 0.000212430 11 1 0.001701110 -0.001418431 -0.000115854 12 1 0.004044571 0.001450534 -0.000837490 13 17 0.001153093 -0.000131222 0.010041673 14 8 -0.060471492 0.001628446 0.023109652 15 1 -0.001461003 -0.001214826 -0.002021985 16 1 -0.001223273 0.000991884 -0.000506632 ------------------------------------------------------------------- Cartesian Forces: Max 0.060471492 RMS 0.011825636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064667340 RMS 0.007358036 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -6.34D-03 DEPred=-1.42D-02 R= 4.47D-01 Trust test= 4.47D-01 RLast= 3.10D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00531 0.00608 0.01214 0.01347 0.01836 Eigenvalues --- 0.02971 0.03159 0.04148 0.04305 0.04916 Eigenvalues --- 0.05268 0.05755 0.06051 0.07307 0.07810 Eigenvalues --- 0.07926 0.09080 0.09445 0.09781 0.11768 Eigenvalues --- 0.12126 0.18482 0.18802 0.20354 0.24923 Eigenvalues --- 0.27436 0.27949 0.28091 0.28480 0.29894 Eigenvalues --- 0.31328 0.31908 0.31916 0.31927 0.31980 Eigenvalues --- 0.32016 0.32061 0.32093 0.32580 0.33876 Eigenvalues --- 0.51728 0.60447 RFO step: Lambda=-4.49970197D-03 EMin= 5.31495580D-03 Quartic linear search produced a step of -0.30068. Iteration 1 RMS(Cart)= 0.02149077 RMS(Int)= 0.00031955 Iteration 2 RMS(Cart)= 0.00033244 RMS(Int)= 0.00014348 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00014348 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89534 0.01005 -0.01319 0.04046 0.02732 2.92266 R2 2.90743 -0.00135 -0.00180 -0.00235 -0.00408 2.90335 R3 2.08248 -0.00018 0.00168 -0.00458 -0.00291 2.07958 R4 2.07293 0.00047 0.00262 -0.00507 -0.00245 2.07049 R5 2.59913 0.01356 -0.00794 0.02974 0.02183 2.62096 R6 2.32654 0.06467 0.07971 0.00881 0.08852 2.41506 R7 2.85472 -0.00189 0.00088 -0.00253 -0.00167 2.85305 R8 3.36864 0.00999 -0.01683 0.04820 0.03137 3.40002 R9 2.90418 -0.00023 -0.00149 0.00011 -0.00139 2.90279 R10 2.08274 0.00006 0.00179 -0.00434 -0.00256 2.08018 R11 2.09283 0.00020 0.00033 -0.00152 -0.00119 2.09163 R12 2.89233 0.00043 0.00078 -0.00187 -0.00121 2.89112 R13 2.07901 -0.00056 0.00195 -0.00637 -0.00442 2.07459 R14 2.07677 -0.00028 0.00207 -0.00616 -0.00409 2.07267 R15 2.07967 -0.00058 0.00175 -0.00614 -0.00439 2.07528 R16 2.07748 -0.00013 0.00225 -0.00592 -0.00367 2.07380 A1 1.99934 0.00298 -0.00948 0.02505 0.01551 2.01485 A2 1.87795 0.00022 0.00403 0.00714 0.01111 1.88906 A3 1.86537 -0.00130 0.00707 -0.01629 -0.00922 1.85615 A4 1.91053 -0.00122 0.00141 -0.00344 -0.00218 1.90835 A5 1.93334 -0.00005 -0.00051 0.00303 0.00240 1.93574 A6 1.87228 -0.00084 -0.00201 -0.01829 -0.02022 1.85206 A7 2.04165 -0.00895 0.02159 -0.05761 -0.03601 2.00564 A8 2.03498 0.00066 -0.00500 0.00188 -0.00333 2.03165 A9 2.20655 0.00829 -0.01659 0.05565 0.03881 2.24536 A10 2.22355 0.00440 -0.01544 0.03763 0.02214 2.24569 A11 2.05137 0.00034 0.01187 -0.01169 -0.00001 2.05136 A12 2.00555 -0.00474 0.00397 -0.02861 -0.02474 1.98081 A13 1.93529 -0.00038 0.00332 -0.00568 -0.00240 1.93289 A14 1.93093 0.00093 -0.00067 0.00815 0.00755 1.93848 A15 1.92362 0.00229 -0.00324 0.03637 0.03309 1.95671 A16 1.90616 -0.00035 -0.00029 -0.00663 -0.00712 1.89904 A17 1.90663 -0.00108 0.00113 -0.01016 -0.00903 1.89761 A18 1.85951 -0.00148 -0.00037 -0.02314 -0.02375 1.83576 A19 1.92651 0.00152 0.00151 -0.00150 0.00016 1.92667 A20 1.91477 -0.00048 -0.00038 -0.00709 -0.00753 1.90724 A21 1.91674 -0.00084 -0.00080 0.00378 0.00292 1.91965 A22 1.89757 -0.00054 0.00049 -0.00207 -0.00169 1.89588 A23 1.93613 0.00024 0.00029 0.00643 0.00671 1.94284 A24 1.87116 0.00003 -0.00119 0.00028 -0.00088 1.87028 A25 1.91298 0.00130 0.00118 0.00067 0.00186 1.91484 A26 1.92063 -0.00043 -0.00140 -0.00541 -0.00682 1.91381 A27 1.92612 -0.00031 -0.00052 0.00973 0.00919 1.93531 A28 1.90632 -0.00037 -0.00028 -0.00357 -0.00385 1.90248 A29 1.92830 -0.00007 0.00143 0.00335 0.00469 1.93300 A30 1.86902 -0.00017 -0.00048 -0.00507 -0.00552 1.86351 D1 0.31902 0.00003 0.00089 0.00897 0.00979 0.32881 D2 -2.82550 -0.00060 0.00033 -0.02009 -0.01926 -2.84476 D3 -1.80951 -0.00053 0.00240 -0.00838 -0.00634 -1.81585 D4 1.32916 -0.00117 0.00184 -0.03743 -0.03539 1.29376 D5 2.46749 0.00097 -0.00088 0.01729 0.01622 2.48370 D6 -0.67704 0.00033 -0.00144 -0.01177 -0.01283 -0.68987 D7 -0.85245 -0.00006 0.00338 -0.00901 -0.00571 -0.85816 D8 1.24428 0.00003 0.00290 -0.01636 -0.01352 1.23076 D9 -2.97997 -0.00063 0.00114 -0.01998 -0.01892 -2.99889 D10 1.25821 0.00136 0.00316 0.01485 0.01801 1.27623 D11 -2.92824 0.00145 0.00268 0.00750 0.01021 -2.91804 D12 -0.86930 0.00080 0.00093 0.00389 0.00480 -0.86450 D13 -2.96388 -0.00045 0.00126 -0.00790 -0.00663 -2.97051 D14 -0.86715 -0.00036 0.00078 -0.01525 -0.01444 -0.88159 D15 1.19179 -0.00101 -0.00097 -0.01886 -0.01984 1.17195 D16 -0.02451 -0.00053 -0.00164 -0.01223 -0.01396 -0.03847 D17 -3.08262 -0.00033 -0.00924 0.03033 0.02124 -3.06138 D18 3.12034 0.00019 -0.00106 0.02019 0.01946 3.13980 D19 0.06223 0.00040 -0.00866 0.06275 0.05467 0.11690 D20 0.26962 0.00042 -0.00080 0.01126 0.01068 0.28031 D21 2.38736 0.00035 0.00061 0.00457 0.00515 2.39251 D22 -1.84380 0.00050 -0.00223 0.00351 0.00125 -1.84254 D23 -2.95359 0.00042 0.00689 -0.02975 -0.02244 -2.97602 D24 -0.83585 0.00034 0.00830 -0.03644 -0.02797 -0.86382 D25 1.21618 0.00050 0.00546 -0.03751 -0.03187 1.18431 D26 -0.79491 0.00029 0.00207 -0.00167 0.00048 -0.79443 D27 1.29582 0.00027 0.00338 -0.00966 -0.00624 1.28957 D28 -2.93499 -0.00047 0.00124 -0.01130 -0.01006 -2.94505 D29 -2.92715 -0.00040 0.00093 -0.00375 -0.00266 -2.92981 D30 -0.83642 -0.00041 0.00225 -0.01174 -0.00938 -0.84581 D31 1.21596 -0.00115 0.00010 -0.01337 -0.01320 1.20276 D32 1.32851 0.00218 0.00091 0.03338 0.03431 1.36281 D33 -2.86395 0.00217 0.00222 0.02540 0.02759 -2.83637 D34 -0.81157 0.00143 0.00008 0.02376 0.02377 -0.78780 D35 1.10210 0.00009 -0.00186 -0.00168 -0.00359 1.09851 D36 -1.00333 0.00004 -0.00069 0.00675 0.00601 -0.99732 D37 -3.05488 0.00051 -0.00077 0.01311 0.01230 -3.04258 D38 -0.99897 0.00009 -0.00262 0.00925 0.00662 -0.99236 D39 -3.10441 0.00004 -0.00146 0.01768 0.01622 -3.08819 D40 1.12723 0.00051 -0.00154 0.02405 0.02251 1.14974 D41 -3.05240 0.00023 -0.00164 0.00643 0.00481 -3.04760 D42 1.12535 0.00019 -0.00048 0.01486 0.01441 1.13975 D43 -0.92620 0.00065 -0.00056 0.02123 0.02070 -0.90550 Item Value Threshold Converged? Maximum Force 0.064667 0.000450 NO RMS Force 0.007358 0.000300 NO Maximum Displacement 0.143011 0.001800 NO RMS Displacement 0.021474 0.001200 NO Predicted change in Energy=-4.256457D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009491 -0.004715 0.007755 2 6 0 -0.111204 0.005591 1.550978 3 6 0 1.105518 0.012766 2.216685 4 6 0 2.498567 -0.033515 1.636447 5 6 0 2.475380 0.303818 0.138033 6 6 0 1.345096 -0.453688 -0.561451 7 1 0 1.478134 -1.530595 -0.392346 8 1 0 1.384936 -0.296280 -1.646782 9 1 0 2.306188 1.381137 0.011645 10 1 0 3.448322 0.073939 -0.313117 11 1 0 3.164821 0.676622 2.149804 12 1 0 2.972908 -1.024576 1.770249 13 17 0 1.072110 -0.102905 4.011865 14 8 0 -1.290263 0.042996 2.042606 15 1 0 -0.242061 1.006278 -0.359433 16 1 0 -0.817930 -0.651768 -0.350306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546606 0.000000 3 C 2.474455 1.386950 0.000000 4 C 2.990623 2.611463 1.509769 0.000000 5 C 2.507339 2.962393 2.506397 1.536091 0.000000 6 C 1.536385 2.606550 2.827192 2.517498 1.529914 7 H 2.168276 2.943191 3.054153 2.720024 2.154269 8 H 2.183329 3.543335 3.885867 3.476897 2.175948 9 H 2.698698 3.178908 2.859414 2.162922 1.097823 10 H 3.473560 4.018675 3.448532 2.171263 1.096812 11 H 3.889582 3.397236 2.164695 1.100783 2.159058 12 H 3.611261 3.258998 2.182322 1.106844 2.162474 13 Cl 4.148783 2.732758 1.799212 2.771679 4.140188 14 O 2.404844 1.277997 2.402287 3.811305 4.227942 15 H 1.100464 2.160594 3.072364 3.546230 2.850510 16 H 1.095654 2.132243 3.275775 3.915172 3.463742 6 7 8 9 10 6 C 0.000000 7 H 1.098192 0.000000 8 H 1.097410 1.762336 0.000000 9 H 2.149120 3.054025 2.532353 0.000000 10 H 2.182572 2.542135 2.484610 1.765986 0.000000 11 H 3.455416 3.765534 4.304485 2.409422 2.551388 12 H 2.900432 2.677166 3.837729 3.053630 2.402742 13 Cl 4.594865 4.647604 5.670585 4.441518 4.937927 14 O 3.738037 4.008641 4.569833 4.341645 5.291935 15 H 2.165959 3.065270 2.449703 2.602266 3.806617 16 H 2.182315 2.458864 2.580666 3.744839 4.327694 11 12 13 14 15 11 H 0.000000 12 H 1.753559 0.000000 13 Cl 2.907640 3.080155 0.000000 14 O 4.501193 4.403239 3.078972 0.000000 15 H 4.244030 4.358433 4.697401 2.792209 0.000000 16 H 4.886458 4.359609 4.785607 2.536104 1.755227 16 16 H 0.000000 Stoichiometry C6H8ClO(1-) Framework group C1[X(C6H8ClO)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.498702 1.199171 -0.052312 2 6 0 0.042051 1.064829 -0.057228 3 6 0 0.514893 -0.239007 -0.049326 4 6 0 -0.270666 -1.527006 0.008630 5 6 0 -1.747233 -1.279737 -0.335150 6 6 0 -2.268540 -0.048214 0.407968 7 1 0 -2.124417 -0.193972 1.486861 8 1 0 -3.346887 0.075840 0.246459 9 1 0 -1.843635 -1.104749 -1.414642 10 1 0 -2.341759 -2.170228 -0.097320 11 1 0 0.137164 -2.271109 -0.692590 12 1 0 -0.213146 -2.005618 1.004986 13 17 0 2.293950 -0.477843 0.073467 14 8 0 0.707449 2.154914 -0.104512 15 1 0 -1.823626 1.474131 -1.067124 16 1 0 -1.731248 2.059501 0.585035 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6025791 1.3960059 0.9464567 Standard basis: 6-31G(d) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 280 primitive gaussians, 140 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 432.4852806201 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.498702 1.199171 -0.052312 2 C 2 1.9255 1.100 0.042051 1.064829 -0.057228 3 C 3 1.9255 1.100 0.514893 -0.239007 -0.049326 4 C 4 1.9255 1.100 -0.270666 -1.527006 0.008630 5 C 5 1.9255 1.100 -1.747233 -1.279737 -0.335150 6 C 6 1.9255 1.100 -2.268540 -0.048214 0.407968 7 H 7 1.4430 1.100 -2.124417 -0.193972 1.486861 8 H 8 1.4430 1.100 -3.346887 0.075840 0.246459 9 H 9 1.4430 1.100 -1.843635 -1.104749 -1.414642 10 H 10 1.4430 1.100 -2.341759 -2.170228 -0.097320 11 H 11 1.4430 1.100 0.137164 -2.271109 -0.692590 12 H 12 1.4430 1.100 -0.213146 -2.005618 1.004986 13 Cl 13 1.9735 1.100 2.293950 -0.477843 0.073467 14 O 14 1.7500 1.100 0.707449 2.154914 -0.104512 15 H 15 1.4430 1.100 -1.823626 1.474131 -1.067124 16 H 16 1.4430 1.100 -1.731248 2.059501 0.585035 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 2.26D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-13362/556926/Gau-23900.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999998 -0.001930 -0.000265 -0.000541 Ang= -0.23 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5524347. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1342. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1335 627. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1342. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1031 360. Error on total polarization charges = 0.01022 SCF Done: E(RB3LYP) = -768.977642880 A.U. after 10 cycles NFock= 10 Conv=0.91D-08 -V/T= 2.0057 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002408625 -0.000173269 -0.000864215 2 6 0.003418507 0.001845638 0.001806173 3 6 -0.001877466 -0.001850720 -0.008754656 4 6 -0.003755364 0.000039911 0.000595831 5 6 -0.000770800 -0.000587682 -0.000118448 6 6 -0.001338032 0.001626473 0.002180392 7 1 0.000072734 -0.001222030 -0.000262263 8 1 -0.000607767 0.000171484 -0.000787950 9 1 0.000583264 0.001155807 -0.000323283 10 1 0.000782308 -0.000245477 -0.000225122 11 1 0.000127564 0.000334940 0.001050242 12 1 -0.000074407 -0.000403189 0.000496508 13 17 -0.000146814 0.000502882 0.006418782 14 8 0.003266323 -0.001014430 0.000212181 15 1 -0.000903803 0.000572715 -0.000501731 16 1 -0.001184870 -0.000753053 -0.000922443 ------------------------------------------------------------------- Cartesian Forces: Max 0.008754656 RMS 0.002027434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006373530 RMS 0.001199208 Search for a local minimum. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.59D-03 DEPred=-4.26D-03 R= 8.44D-01 TightC=F SS= 1.41D+00 RLast= 1.79D-01 DXNew= 8.4853D-01 5.3677D-01 Trust test= 8.44D-01 RLast= 1.79D-01 DXMaxT set to 5.37D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00532 0.00607 0.01198 0.01363 0.01878 Eigenvalues --- 0.02928 0.03153 0.04074 0.04262 0.04925 Eigenvalues --- 0.05231 0.05741 0.06031 0.07318 0.07850 Eigenvalues --- 0.07934 0.09056 0.09471 0.09885 0.11762 Eigenvalues --- 0.12180 0.16039 0.18529 0.19207 0.24923 Eigenvalues --- 0.27239 0.27865 0.28136 0.28465 0.29485 Eigenvalues --- 0.31465 0.31909 0.31916 0.31927 0.31981 Eigenvalues --- 0.32017 0.32061 0.32094 0.32676 0.34998 Eigenvalues --- 0.53504 0.73162 RFO step: Lambda=-5.06958277D-04 EMin= 5.32476776D-03 Quartic linear search produced a step of -0.07057. Iteration 1 RMS(Cart)= 0.01635351 RMS(Int)= 0.00018648 Iteration 2 RMS(Cart)= 0.00019086 RMS(Int)= 0.00003739 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003739 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92266 0.00082 -0.00193 0.00484 0.00292 2.92558 R2 2.90335 -0.00194 0.00029 -0.00542 -0.00518 2.89817 R3 2.07958 0.00086 0.00021 0.00203 0.00223 2.08181 R4 2.07049 0.00164 0.00017 0.00428 0.00445 2.07494 R5 2.62096 -0.00539 -0.00154 -0.00664 -0.00813 2.61282 R6 2.41506 -0.00296 -0.00625 0.00372 -0.00253 2.41253 R7 2.85305 -0.00372 0.00012 -0.01198 -0.01182 2.84123 R8 3.40002 0.00637 -0.00221 0.02084 0.01862 3.41864 R9 2.90279 0.00099 0.00010 0.00333 0.00342 2.90621 R10 2.08018 0.00080 0.00018 0.00192 0.00210 2.08228 R11 2.09163 0.00036 0.00008 0.00083 0.00092 2.09255 R12 2.89112 0.00035 0.00009 0.00293 0.00299 2.89410 R13 2.07459 0.00109 0.00031 0.00251 0.00282 2.07740 R14 2.07267 0.00083 0.00029 0.00181 0.00210 2.07478 R15 2.07528 0.00118 0.00031 0.00277 0.00307 2.07836 R16 2.07380 0.00077 0.00026 0.00171 0.00197 2.07577 A1 2.01485 -0.00163 -0.00109 -0.00005 -0.00120 2.01365 A2 1.88906 0.00036 -0.00078 0.00266 0.00190 1.89096 A3 1.85615 0.00087 0.00065 0.00180 0.00247 1.85862 A4 1.90835 0.00084 0.00015 0.00313 0.00332 1.91167 A5 1.93574 0.00016 -0.00017 -0.00144 -0.00160 1.93414 A6 1.85206 -0.00053 0.00143 -0.00672 -0.00530 1.84676 A7 2.00564 0.00193 0.00254 0.00330 0.00585 2.01149 A8 2.03165 0.00078 0.00023 0.00226 0.00245 2.03410 A9 2.24536 -0.00269 -0.00274 -0.00512 -0.00791 2.23745 A10 2.24569 0.00014 -0.00156 0.00293 0.00127 2.24696 A11 2.05136 -0.00009 0.00000 0.00196 0.00177 2.05313 A12 1.98081 -0.00000 0.00175 -0.00179 -0.00024 1.98057 A13 1.93289 0.00022 0.00017 0.00292 0.00310 1.93600 A14 1.93848 -0.00035 -0.00053 -0.00406 -0.00462 1.93386 A15 1.95671 -0.00055 -0.00233 -0.00128 -0.00362 1.95310 A16 1.89904 0.00028 0.00050 0.00373 0.00425 1.90329 A17 1.89761 0.00048 0.00064 0.00218 0.00282 1.90042 A18 1.83576 -0.00005 0.00168 -0.00355 -0.00188 1.83388 A19 1.92667 -0.00063 -0.00001 0.00351 0.00343 1.93010 A20 1.90724 0.00012 0.00053 0.00125 0.00176 1.90900 A21 1.91965 0.00020 -0.00021 -0.00338 -0.00355 1.91610 A22 1.89588 0.00031 0.00012 0.00414 0.00428 1.90015 A23 1.94284 0.00030 -0.00047 -0.00160 -0.00206 1.94078 A24 1.87028 -0.00029 0.00006 -0.00399 -0.00393 1.86635 A25 1.91484 -0.00005 -0.00013 0.00843 0.00824 1.92308 A26 1.91381 -0.00001 0.00048 -0.00157 -0.00110 1.91270 A27 1.93531 -0.00033 -0.00065 -0.00586 -0.00649 1.92883 A28 1.90248 -0.00002 0.00027 0.00004 0.00033 1.90280 A29 1.93300 0.00051 -0.00033 0.00216 0.00187 1.93487 A30 1.86351 -0.00009 0.00039 -0.00353 -0.00317 1.86034 D1 0.32881 -0.00006 -0.00069 -0.01199 -0.01269 0.31613 D2 -2.84476 0.00029 0.00136 0.00122 0.00259 -2.84217 D3 -1.81585 -0.00030 0.00045 -0.01813 -0.01768 -1.83353 D4 1.29376 0.00006 0.00250 -0.00492 -0.00240 1.29136 D5 2.48370 -0.00027 -0.00114 -0.01251 -0.01366 2.47004 D6 -0.68987 0.00008 0.00091 0.00070 0.00161 -0.68826 D7 -0.85816 0.00031 0.00040 0.01973 0.02014 -0.83803 D8 1.23076 0.00025 0.00095 0.02401 0.02496 1.25571 D9 -2.99889 -0.00007 0.00134 0.01517 0.01652 -2.98236 D10 1.27623 0.00027 -0.00127 0.02567 0.02439 1.30062 D11 -2.91804 0.00021 -0.00072 0.02995 0.02921 -2.88883 D12 -0.86450 -0.00011 -0.00034 0.02111 0.02078 -0.84372 D13 -2.97051 0.00022 0.00047 0.01852 0.01899 -2.95152 D14 -0.88159 0.00016 0.00102 0.02280 0.02381 -0.85778 D15 1.17195 -0.00016 0.00140 0.01396 0.01538 1.18733 D16 -0.03847 0.00002 0.00099 0.00326 0.00425 -0.03422 D17 -3.06138 -0.00049 -0.00150 -0.03117 -0.03271 -3.09409 D18 3.13980 -0.00048 -0.00137 -0.01208 -0.01342 3.12639 D19 0.11690 -0.00099 -0.00386 -0.04652 -0.05038 0.06652 D20 0.28031 0.00003 -0.00075 -0.00257 -0.00332 0.27698 D21 2.39251 0.00030 -0.00036 0.00140 0.00103 2.39354 D22 -1.84254 -0.00036 -0.00009 -0.00655 -0.00663 -1.84917 D23 -2.97602 0.00052 0.00158 0.03092 0.03248 -2.94354 D24 -0.86382 0.00079 0.00197 0.03489 0.03684 -0.82698 D25 1.18431 0.00014 0.00225 0.02693 0.02918 1.21349 D26 -0.79443 0.00021 -0.00003 0.01160 0.01154 -0.78288 D27 1.28957 0.00028 0.00044 0.01961 0.02004 1.30961 D28 -2.94505 0.00012 0.00071 0.01355 0.01425 -2.93080 D29 -2.92981 0.00032 0.00019 0.01231 0.01248 -2.91733 D30 -0.84581 0.00039 0.00066 0.02032 0.02097 -0.82483 D31 1.20276 0.00023 0.00093 0.01426 0.01518 1.21794 D32 1.36281 -0.00001 -0.00242 0.01340 0.01097 1.37379 D33 -2.83637 0.00006 -0.00195 0.02141 0.01947 -2.81690 D34 -0.78780 -0.00011 -0.00168 0.01535 0.01368 -0.77413 D35 1.09851 -0.00017 0.00025 -0.01902 -0.01879 1.07972 D36 -0.99732 -0.00011 -0.00042 -0.02224 -0.02267 -1.01999 D37 -3.04258 -0.00028 -0.00087 -0.01922 -0.02009 -3.06267 D38 -0.99236 -0.00013 -0.00047 -0.02523 -0.02572 -1.01808 D39 -3.08819 -0.00007 -0.00114 -0.02845 -0.02960 -3.11779 D40 1.14974 -0.00024 -0.00159 -0.02543 -0.02702 1.12272 D41 -3.04760 -0.00014 -0.00034 -0.02198 -0.02234 -3.06994 D42 1.13975 -0.00009 -0.00102 -0.02520 -0.02622 1.11353 D43 -0.90550 -0.00026 -0.00146 -0.02218 -0.02364 -0.92915 Item Value Threshold Converged? Maximum Force 0.006374 0.000450 NO RMS Force 0.001199 0.000300 NO Maximum Displacement 0.083402 0.001800 NO RMS Displacement 0.016367 0.001200 NO Predicted change in Energy=-2.592195D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011959 -0.008013 0.005466 2 6 0 -0.105628 0.001889 1.550748 3 6 0 1.106940 0.005771 2.215106 4 6 0 2.495261 -0.038447 1.639641 5 6 0 2.479089 0.300316 0.139604 6 6 0 1.342293 -0.442886 -0.568082 7 1 0 1.474896 -1.524697 -0.420762 8 1 0 1.375475 -0.267576 -1.651944 9 1 0 2.330647 1.382008 0.011536 10 1 0 3.451802 0.055912 -0.307089 11 1 0 3.157907 0.670680 2.161379 12 1 0 2.968445 -1.029964 1.778097 13 17 0 1.073602 -0.058770 4.022713 14 8 0 -1.279964 0.024515 2.051027 15 1 0 -0.261761 0.999510 -0.363484 16 1 0 -0.816013 -0.665145 -0.351323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548150 0.000000 3 C 2.476820 1.382645 0.000000 4 C 2.992926 2.602720 1.503513 0.000000 5 C 2.513639 2.959924 2.505446 1.537899 0.000000 6 C 1.533646 2.604561 2.828926 2.523280 1.531494 7 H 2.166273 2.952181 3.070102 2.737762 2.157101 8 H 2.177006 3.538858 3.885989 3.484387 2.179474 9 H 2.723967 3.195205 2.871795 2.166914 1.099315 10 H 3.478422 4.013700 3.444178 2.171090 1.097925 11 H 3.893153 3.386859 2.156724 1.101895 2.164611 12 H 3.615164 3.250590 2.174609 1.107330 2.166512 13 Cl 4.161646 2.739503 1.809066 2.774988 4.145223 14 O 2.406909 1.276658 2.392610 3.798095 4.226119 15 H 1.101647 2.164234 3.083826 3.562447 2.873017 16 H 1.098009 2.137160 3.276344 3.914233 3.468547 6 7 8 9 10 6 C 0.000000 7 H 1.099819 0.000000 8 H 1.098450 1.762398 0.000000 9 H 2.154770 3.060738 2.529949 0.000000 10 H 2.183334 2.533654 2.494877 1.765514 0.000000 11 H 3.462144 3.784133 4.312635 2.410845 2.560791 12 H 2.914375 2.703780 3.857974 3.056981 2.400159 13 Cl 4.614665 4.696216 5.686516 4.443596 4.941273 14 O 3.735562 4.012362 4.566034 4.363350 5.286900 15 H 2.166876 3.064454 2.438478 2.647172 3.831984 16 H 2.180520 2.447838 2.579204 3.771467 4.328524 11 12 13 14 15 11 H 0.000000 12 H 1.753566 0.000000 13 Cl 2.888077 3.093857 0.000000 14 O 4.486024 4.385818 3.071443 0.000000 15 H 4.263472 4.374855 4.705515 2.795928 0.000000 16 H 4.887754 4.357710 4.803179 2.542079 1.754543 16 16 H 0.000000 Stoichiometry C6H8ClO(1-) Framework group C1[X(C6H8ClO)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.507803 1.197455 -0.062862 2 6 0 0.034313 1.061243 -0.053252 3 6 0 0.511659 -0.236160 -0.028822 4 6 0 -0.263631 -1.523039 0.029644 5 6 0 -1.740864 -1.291093 -0.329686 6 6 0 -2.280479 -0.049090 0.385658 7 1 0 -2.166435 -0.182821 1.471343 8 1 0 -3.355282 0.075370 0.196186 9 1 0 -1.833524 -1.144547 -1.415242 10 1 0 -2.329445 -2.182509 -0.075937 11 1 0 0.161983 -2.268068 -0.661700 12 1 0 -0.207820 -1.993837 1.030351 13 17 0 2.303422 -0.469525 0.059739 14 8 0 0.703303 2.148035 -0.087749 15 1 0 -1.824474 1.481187 -1.079150 16 1 0 -1.748769 2.056981 0.576492 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6164017 1.3889504 0.9435526 Standard basis: 6-31G(d) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 280 primitive gaussians, 140 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 432.2154676934 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.507803 1.197455 -0.062862 2 C 2 1.9255 1.100 0.034313 1.061243 -0.053252 3 C 3 1.9255 1.100 0.511659 -0.236160 -0.028822 4 C 4 1.9255 1.100 -0.263631 -1.523039 0.029644 5 C 5 1.9255 1.100 -1.740864 -1.291093 -0.329686 6 C 6 1.9255 1.100 -2.280479 -0.049090 0.385658 7 H 7 1.4430 1.100 -2.166435 -0.182821 1.471343 8 H 8 1.4430 1.100 -3.355282 0.075370 0.196186 9 H 9 1.4430 1.100 -1.833524 -1.144547 -1.415242 10 H 10 1.4430 1.100 -2.329445 -2.182509 -0.075937 11 H 11 1.4430 1.100 0.161983 -2.268068 -0.661700 12 H 12 1.4430 1.100 -0.207820 -1.993837 1.030351 13 Cl 13 1.9735 1.100 2.303422 -0.469525 0.059739 14 O 14 1.7500 1.100 0.703303 2.148035 -0.087749 15 H 15 1.4430 1.100 -1.824474 1.481187 -1.079150 16 H 16 1.4430 1.100 -1.748769 2.056981 0.576492 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 2.22D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-13362/556926/Gau-23900.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999998 0.001004 0.000603 -0.001724 Ang= 0.24 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5419008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1323. Iteration 1 A*A^-1 deviation from orthogonality is 1.59D-15 for 1111 759. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1323. Iteration 1 A^-1*A deviation from orthogonality is 1.20D-15 for 1319 1311. Error on total polarization charges = 0.01023 SCF Done: E(RB3LYP) = -768.977967922 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0057 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000708351 0.000054471 0.000034899 2 6 0.000843900 -0.000338490 0.001625758 3 6 -0.001014812 -0.000197322 -0.005474475 4 6 -0.000923850 0.000230601 0.000783490 5 6 -0.000270345 -0.000119141 -0.000274282 6 6 -0.000081619 0.000282818 0.000941833 7 1 0.000152852 -0.000183320 -0.000108044 8 1 0.000149559 0.000089803 -0.000181481 9 1 0.000101179 0.000115871 0.000032246 10 1 0.000063594 -0.000160751 -0.000156479 11 1 0.000260897 0.000023946 -0.000105343 12 1 0.000222246 -0.000175529 -0.000052850 13 17 -0.000299291 -0.000052292 0.003003432 14 8 0.000523217 0.000359939 -0.000180910 15 1 -0.000363348 0.000164119 0.000272295 16 1 -0.000072529 -0.000094724 -0.000160089 ------------------------------------------------------------------- Cartesian Forces: Max 0.005474475 RMS 0.000998613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003008143 RMS 0.000445379 Search for a local minimum. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.25D-04 DEPred=-2.59D-04 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.44D-01 DXNew= 9.0273D-01 4.3241D-01 Trust test= 1.25D+00 RLast= 1.44D-01 DXMaxT set to 5.37D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00530 0.00575 0.01188 0.01281 0.01952 Eigenvalues --- 0.02966 0.03132 0.04058 0.04252 0.04908 Eigenvalues --- 0.05227 0.05720 0.05954 0.07372 0.07952 Eigenvalues --- 0.08014 0.09251 0.09396 0.09849 0.11819 Eigenvalues --- 0.12225 0.14297 0.18608 0.19089 0.25046 Eigenvalues --- 0.26968 0.27747 0.28105 0.28513 0.28771 Eigenvalues --- 0.30930 0.31801 0.31909 0.31926 0.31941 Eigenvalues --- 0.31981 0.32031 0.32081 0.32239 0.35332 Eigenvalues --- 0.52418 0.72178 RFO step: Lambda=-8.74435453D-05 EMin= 5.29631022D-03 Quartic linear search produced a step of 0.16652. Iteration 1 RMS(Cart)= 0.00415631 RMS(Int)= 0.00002725 Iteration 2 RMS(Cart)= 0.00002764 RMS(Int)= 0.00001291 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001291 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92558 -0.00027 0.00049 0.00120 0.00169 2.92727 R2 2.89817 -0.00013 -0.00086 -0.00077 -0.00164 2.89653 R3 2.08181 0.00012 0.00037 0.00014 0.00051 2.08232 R4 2.07494 0.00017 0.00074 0.00033 0.00108 2.07601 R5 2.61282 -0.00218 -0.00135 -0.00280 -0.00414 2.60868 R6 2.41253 -0.00055 -0.00042 -0.00164 -0.00206 2.41047 R7 2.84123 -0.00051 -0.00197 -0.00223 -0.00419 2.83704 R8 3.41864 0.00301 0.00310 0.01459 0.01769 3.43633 R9 2.90621 -0.00012 0.00057 0.00005 0.00062 2.90683 R10 2.08228 0.00014 0.00035 0.00020 0.00055 2.08283 R11 2.09255 0.00023 0.00015 0.00071 0.00087 2.09342 R12 2.89410 -0.00057 0.00050 -0.00237 -0.00188 2.89222 R13 2.07740 0.00010 0.00047 -0.00006 0.00041 2.07781 R14 2.07478 0.00015 0.00035 0.00011 0.00046 2.07524 R15 2.07836 0.00020 0.00051 0.00031 0.00083 2.07918 R16 2.07577 0.00019 0.00033 0.00029 0.00061 2.07638 A1 2.01365 -0.00007 -0.00020 0.00063 0.00043 2.01408 A2 1.89096 -0.00025 0.00032 -0.00334 -0.00302 1.88793 A3 1.85862 0.00008 0.00041 0.00012 0.00054 1.85915 A4 1.91167 0.00032 0.00055 0.00399 0.00455 1.91622 A5 1.93414 -0.00002 -0.00027 -0.00045 -0.00071 1.93343 A6 1.84676 -0.00007 -0.00088 -0.00131 -0.00219 1.84456 A7 2.01149 -0.00028 0.00097 -0.00575 -0.00478 2.00671 A8 2.03410 0.00020 0.00041 0.00126 0.00162 2.03573 A9 2.23745 0.00008 -0.00132 0.00425 0.00289 2.24035 A10 2.24696 0.00087 0.00021 0.00651 0.00670 2.25367 A11 2.05313 -0.00083 0.00029 -0.00419 -0.00396 2.04917 A12 1.98057 -0.00003 -0.00004 -0.00199 -0.00209 1.97848 A13 1.93600 -0.00030 0.00052 -0.00133 -0.00081 1.93518 A14 1.93386 0.00033 -0.00077 0.00338 0.00260 1.93646 A15 1.95310 0.00011 -0.00060 0.00301 0.00241 1.95551 A16 1.90329 -0.00012 0.00071 -0.00216 -0.00146 1.90183 A17 1.90042 0.00006 0.00047 -0.00132 -0.00085 1.89958 A18 1.83388 -0.00008 -0.00031 -0.00175 -0.00208 1.83181 A19 1.93010 -0.00027 0.00057 -0.00159 -0.00104 1.92906 A20 1.90900 -0.00001 0.00029 -0.00031 -0.00001 1.90899 A21 1.91610 0.00021 -0.00059 0.00132 0.00074 1.91684 A22 1.90015 0.00012 0.00071 0.00107 0.00178 1.90194 A23 1.94078 -0.00001 -0.00034 -0.00098 -0.00132 1.93946 A24 1.86635 -0.00004 -0.00065 0.00057 -0.00009 1.86626 A25 1.92308 0.00001 0.00137 0.00171 0.00307 1.92615 A26 1.91270 0.00005 -0.00018 0.00125 0.00106 1.91376 A27 1.92883 0.00011 -0.00108 0.00086 -0.00021 1.92862 A28 1.90280 0.00003 0.00005 -0.00097 -0.00092 1.90188 A29 1.93487 -0.00018 0.00031 -0.00188 -0.00156 1.93330 A30 1.86034 -0.00003 -0.00053 -0.00105 -0.00159 1.85875 D1 0.31613 -0.00002 -0.00211 0.00203 -0.00008 0.31605 D2 -2.84217 -0.00015 0.00043 -0.01174 -0.01130 -2.85347 D3 -1.83353 -0.00020 -0.00294 -0.00103 -0.00398 -1.83751 D4 1.29136 -0.00033 -0.00040 -0.01481 -0.01520 1.27617 D5 2.47004 -0.00004 -0.00228 0.00197 -0.00031 2.46973 D6 -0.68826 -0.00016 0.00027 -0.01181 -0.01153 -0.69978 D7 -0.83803 -0.00007 0.00335 -0.00286 0.00050 -0.83753 D8 1.25571 0.00001 0.00416 -0.00221 0.00194 1.25766 D9 -2.98236 0.00007 0.00275 -0.00223 0.00052 -2.98184 D10 1.30062 -0.00019 0.00406 -0.00367 0.00040 1.30102 D11 -2.88883 -0.00012 0.00486 -0.00302 0.00184 -2.88698 D12 -0.84372 -0.00005 0.00346 -0.00304 0.00042 -0.84330 D13 -2.95152 -0.00010 0.00316 -0.00313 0.00003 -2.95148 D14 -0.85778 -0.00003 0.00396 -0.00248 0.00148 -0.85630 D15 1.18733 0.00004 0.00256 -0.00251 0.00006 1.18739 D16 -0.03422 -0.00005 0.00071 -0.00130 -0.00059 -0.03481 D17 -3.09409 -0.00012 -0.00545 -0.00642 -0.01187 -3.10596 D18 3.12639 0.00009 -0.00223 0.01444 0.01222 3.13861 D19 0.06652 0.00002 -0.00839 0.00932 0.00095 0.06746 D20 0.27698 0.00005 -0.00055 -0.00064 -0.00120 0.27579 D21 2.39354 -0.00008 0.00017 -0.00199 -0.00183 2.39171 D22 -1.84917 0.00011 -0.00110 -0.00011 -0.00122 -1.85039 D23 -2.94354 0.00009 0.00541 0.00420 0.00962 -2.93392 D24 -0.82698 -0.00004 0.00613 0.00285 0.00898 -0.81800 D25 1.21349 0.00014 0.00486 0.00473 0.00960 1.22309 D26 -0.78288 0.00010 0.00192 0.00282 0.00474 -0.77814 D27 1.30961 0.00008 0.00334 0.00296 0.00629 1.31591 D28 -2.93080 0.00015 0.00237 0.00423 0.00660 -2.92419 D29 -2.91733 -0.00004 0.00208 0.00091 0.00299 -2.91434 D30 -0.82483 -0.00007 0.00349 0.00105 0.00454 -0.82030 D31 1.21794 0.00001 0.00253 0.00232 0.00485 1.22279 D32 1.37379 0.00008 0.00183 0.00483 0.00666 1.38044 D33 -2.81690 0.00006 0.00324 0.00497 0.00821 -2.80869 D34 -0.77413 0.00013 0.00228 0.00624 0.00852 -0.76561 D35 1.07972 -0.00009 -0.00313 -0.00052 -0.00366 1.07607 D36 -1.01999 -0.00018 -0.00377 -0.00249 -0.00627 -1.02625 D37 -3.06267 -0.00006 -0.00335 0.00047 -0.00288 -3.06554 D38 -1.01808 0.00002 -0.00428 0.00016 -0.00413 -1.02221 D39 -3.11779 -0.00007 -0.00493 -0.00181 -0.00674 -3.12453 D40 1.12272 0.00005 -0.00450 0.00115 -0.00335 1.11936 D41 -3.06994 -0.00000 -0.00372 -0.00062 -0.00434 -3.07428 D42 1.11353 -0.00010 -0.00437 -0.00259 -0.00695 1.10658 D43 -0.92915 0.00003 -0.00394 0.00038 -0.00356 -0.93271 Item Value Threshold Converged? Maximum Force 0.003008 0.000450 NO RMS Force 0.000445 0.000300 NO Maximum Displacement 0.018033 0.001800 NO RMS Displacement 0.004165 0.001200 NO Predicted change in Energy=-5.307007D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012067 -0.009739 0.005657 2 6 0 -0.107151 -0.003522 1.551767 3 6 0 1.106072 0.000866 2.210349 4 6 0 2.494014 -0.040087 1.639538 5 6 0 2.480036 0.299686 0.139372 6 6 0 1.342455 -0.440575 -0.567978 7 1 0 1.477143 -1.523214 -0.425448 8 1 0 1.375815 -0.261967 -1.651626 9 1 0 2.335840 1.382236 0.011844 10 1 0 3.451901 0.051675 -0.307782 11 1 0 3.155937 0.669990 2.161517 12 1 0 2.971278 -1.030214 1.777603 13 17 0 1.072170 -0.049228 4.027771 14 8 0 -1.279875 0.028735 2.052514 15 1 0 -0.267794 0.998370 -0.358402 16 1 0 -0.814743 -0.667908 -0.354061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549044 0.000000 3 C 2.472047 1.380456 0.000000 4 C 2.991811 2.602903 1.501295 0.000000 5 C 2.514796 2.963163 2.503201 1.538226 0.000000 6 C 1.532778 2.604937 2.823093 2.521826 1.530497 7 H 2.166612 2.954460 3.067237 2.738222 2.155871 8 H 2.176333 3.539451 3.880296 3.483010 2.177712 9 H 2.729523 3.203107 2.872967 2.167351 1.099532 10 H 3.478662 4.015946 3.441872 2.172101 1.098171 11 H 3.891788 3.387205 2.156863 1.102185 2.164032 12 H 3.616837 3.252972 2.174717 1.107788 2.166507 13 Cl 4.165877 2.742897 1.818428 2.779457 4.150117 14 O 2.407995 1.275566 2.391323 3.797041 4.227346 15 H 1.101916 2.162948 3.079124 3.563389 2.878629 16 H 1.098578 2.138756 3.273071 3.913627 3.469191 6 7 8 9 10 6 C 0.000000 7 H 1.100256 0.000000 8 H 1.098775 1.761966 0.000000 9 H 2.155376 3.061081 2.528276 0.000000 10 H 2.181690 2.528594 2.492873 1.765827 0.000000 11 H 3.460089 3.784293 4.310155 2.408516 2.562683 12 H 2.915903 2.707198 3.859445 3.056404 2.397981 13 Cl 4.620295 4.708269 5.691486 4.446754 4.946749 14 O 3.736823 4.018705 4.567040 4.366885 5.287837 15 H 2.169651 3.067195 2.441788 2.657695 3.838609 16 H 2.179667 2.447322 2.578180 3.776659 4.327146 11 12 13 14 15 11 H 0.000000 12 H 1.752765 0.000000 13 Cl 2.888298 3.103579 0.000000 14 O 4.483248 4.389675 3.072432 0.000000 15 H 4.263773 4.378271 4.704411 2.788730 0.000000 16 H 4.887168 4.359956 4.810787 2.548188 1.753755 16 16 H 0.000000 Stoichiometry C6H8ClO(1-) Framework group C1[X(C6H8ClO)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.507995 1.198024 -0.062724 2 6 0 0.035007 1.062345 -0.046209 3 6 0 0.505816 -0.235102 -0.021138 4 6 0 -0.265570 -1.521938 0.032754 5 6 0 -1.742370 -1.291449 -0.330665 6 6 0 -2.282330 -0.048358 0.380383 7 1 0 -2.175670 -0.183286 1.467112 8 1 0 -3.356443 0.076365 0.185363 9 1 0 -1.832783 -1.149347 -1.417220 10 1 0 -2.332323 -2.181538 -0.074392 11 1 0 0.161447 -2.266654 -0.658525 12 1 0 -0.213061 -1.996583 1.032329 13 17 0 2.307248 -0.470552 0.056891 14 8 0 0.704988 2.146943 -0.089110 15 1 0 -1.816679 1.486860 -1.080322 16 1 0 -1.752953 2.056886 0.576984 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6173828 1.3861184 0.9421350 Standard basis: 6-31G(d) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 280 primitive gaussians, 140 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 432.0111441713 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.507995 1.198024 -0.062724 2 C 2 1.9255 1.100 0.035007 1.062345 -0.046209 3 C 3 1.9255 1.100 0.505816 -0.235102 -0.021138 4 C 4 1.9255 1.100 -0.265570 -1.521938 0.032754 5 C 5 1.9255 1.100 -1.742370 -1.291449 -0.330665 6 C 6 1.9255 1.100 -2.282330 -0.048358 0.380383 7 H 7 1.4430 1.100 -2.175670 -0.183286 1.467112 8 H 8 1.4430 1.100 -3.356443 0.076365 0.185363 9 H 9 1.4430 1.100 -1.832783 -1.149347 -1.417220 10 H 10 1.4430 1.100 -2.332323 -2.181538 -0.074392 11 H 11 1.4430 1.100 0.161447 -2.266654 -0.658525 12 H 12 1.4430 1.100 -0.213061 -1.996583 1.032329 13 Cl 13 1.9735 1.100 2.307248 -0.470552 0.056891 14 O 14 1.7500 1.100 0.704988 2.146943 -0.089110 15 H 15 1.4430 1.100 -1.816679 1.486860 -1.080322 16 H 16 1.4430 1.100 -1.752953 2.056886 0.576984 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 2.21D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-13362/556926/Gau-23900.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000019 0.000144 0.000209 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5410947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1335. Iteration 1 A*A^-1 deviation from orthogonality is 1.52D-15 for 1319 1211. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1335. Iteration 1 A^-1*A deviation from orthogonality is 1.48D-15 for 1067 355. Error on total polarization charges = 0.01024 SCF Done: E(RB3LYP) = -768.978025777 A.U. after 9 cycles NFock= 9 Conv=0.75D-08 -V/T= 2.0057 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000376039 -0.000408803 0.000332575 2 6 0.000785420 0.001081780 -0.000002648 3 6 -0.000434520 -0.000261355 -0.001422758 4 6 0.000513273 -0.000024099 0.000364053 5 6 -0.000065393 0.000122343 -0.000079015 6 6 0.000071840 -0.000068962 -0.000101472 7 1 -0.000040649 0.000064093 -0.000032549 8 1 0.000056897 0.000055516 -0.000055783 9 1 0.000006683 -0.000053191 0.000027388 10 1 -0.000035067 -0.000072430 0.000020102 11 1 -0.000115729 -0.000012930 -0.000038367 12 1 -0.000047105 -0.000070712 -0.000050574 13 17 -0.000147463 -0.000103129 0.000799499 14 8 -0.000370033 -0.000231995 0.000061690 15 1 0.000048985 0.000005675 0.000234585 16 1 0.000148901 -0.000021802 -0.000056723 ------------------------------------------------------------------- Cartesian Forces: Max 0.001422758 RMS 0.000351512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000804678 RMS 0.000149202 Search for a local minimum. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -5.79D-05 DEPred=-5.31D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 4.67D-02 DXNew= 9.0273D-01 1.4011D-01 Trust test= 1.09D+00 RLast= 4.67D-02 DXMaxT set to 5.37D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00528 0.00580 0.01194 0.01466 0.01994 Eigenvalues --- 0.02974 0.03144 0.04043 0.04254 0.04905 Eigenvalues --- 0.05287 0.05720 0.06085 0.07382 0.07946 Eigenvalues --- 0.08036 0.08540 0.09337 0.09891 0.11642 Eigenvalues --- 0.12011 0.13082 0.18656 0.18958 0.24889 Eigenvalues --- 0.26034 0.27787 0.28124 0.28336 0.28735 Eigenvalues --- 0.30768 0.31786 0.31910 0.31927 0.31951 Eigenvalues --- 0.31989 0.32031 0.32092 0.32258 0.35741 Eigenvalues --- 0.50806 0.72412 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 RFO step: Lambda=-2.52831426D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.10069 -0.10069 Iteration 1 RMS(Cart)= 0.00289386 RMS(Int)= 0.00001111 Iteration 2 RMS(Cart)= 0.00001308 RMS(Int)= 0.00000734 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000734 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92727 -0.00041 0.00017 -0.00046 -0.00029 2.92698 R2 2.89653 0.00012 -0.00017 0.00022 0.00005 2.89658 R3 2.08232 -0.00010 0.00005 -0.00030 -0.00025 2.08207 R4 2.07601 -0.00006 0.00011 -0.00000 0.00010 2.07612 R5 2.60868 -0.00052 -0.00042 -0.00154 -0.00195 2.60673 R6 2.41047 0.00036 -0.00021 0.00057 0.00036 2.41083 R7 2.83704 0.00016 -0.00042 -0.00069 -0.00111 2.83593 R8 3.43633 0.00080 0.00178 0.00670 0.00848 3.44481 R9 2.90683 0.00012 0.00006 0.00059 0.00065 2.90748 R10 2.08283 -0.00008 0.00006 -0.00023 -0.00017 2.08266 R11 2.09342 0.00002 0.00009 0.00018 0.00026 2.09368 R12 2.89222 0.00005 -0.00019 0.00006 -0.00013 2.89209 R13 2.07781 -0.00005 0.00004 -0.00013 -0.00009 2.07773 R14 2.07524 -0.00003 0.00005 -0.00007 -0.00003 2.07522 R15 2.07918 -0.00006 0.00008 -0.00010 -0.00002 2.07917 R16 2.07638 0.00006 0.00006 0.00026 0.00032 2.07670 A1 2.01408 0.00008 0.00004 0.00144 0.00147 2.01555 A2 1.88793 -0.00021 -0.00030 -0.00313 -0.00343 1.88450 A3 1.85915 0.00011 0.00005 0.00139 0.00145 1.86060 A4 1.91622 0.00006 0.00046 0.00064 0.00110 1.91732 A5 1.93343 -0.00011 -0.00007 -0.00075 -0.00083 1.93260 A6 1.84456 0.00007 -0.00022 0.00029 0.00006 1.84463 A7 2.00671 0.00000 -0.00048 -0.00061 -0.00113 2.00558 A8 2.03573 -0.00009 0.00016 -0.00027 -0.00014 2.03558 A9 2.24035 0.00010 0.00029 0.00132 0.00158 2.24193 A10 2.25367 0.00028 0.00068 0.00277 0.00345 2.25711 A11 2.04917 -0.00034 -0.00040 -0.00210 -0.00250 2.04668 A12 1.97848 0.00006 -0.00021 -0.00057 -0.00078 1.97770 A13 1.93518 -0.00026 -0.00008 -0.00194 -0.00202 1.93316 A14 1.93646 0.00005 0.00026 0.00028 0.00054 1.93701 A15 1.95551 0.00009 0.00024 0.00106 0.00131 1.95682 A16 1.90183 0.00010 -0.00015 0.00038 0.00023 1.90206 A17 1.89958 0.00003 -0.00009 -0.00026 -0.00035 1.89923 A18 1.83181 0.00002 -0.00021 0.00061 0.00040 1.83221 A19 1.92906 -0.00001 -0.00010 0.00011 -0.00001 1.92906 A20 1.90899 0.00000 -0.00000 0.00020 0.00020 1.90919 A21 1.91684 0.00001 0.00007 -0.00033 -0.00025 1.91659 A22 1.90194 0.00000 0.00018 0.00060 0.00078 1.90272 A23 1.93946 -0.00002 -0.00013 -0.00084 -0.00098 1.93848 A24 1.86626 0.00002 -0.00001 0.00029 0.00028 1.86654 A25 1.92615 -0.00005 0.00031 0.00145 0.00175 1.92790 A26 1.91376 -0.00001 0.00011 -0.00038 -0.00028 1.91348 A27 1.92862 0.00006 -0.00002 0.00012 0.00010 1.92872 A28 1.90188 0.00002 -0.00009 -0.00034 -0.00044 1.90145 A29 1.93330 -0.00001 -0.00016 -0.00043 -0.00059 1.93271 A30 1.85875 -0.00001 -0.00016 -0.00050 -0.00066 1.85809 D1 0.31605 -0.00017 -0.00001 -0.01231 -0.01231 0.30374 D2 -2.85347 0.00007 -0.00114 0.00280 0.00166 -2.85181 D3 -1.83751 -0.00014 -0.00040 -0.01171 -0.01210 -1.84961 D4 1.27617 0.00010 -0.00153 0.00340 0.00187 1.27803 D5 2.46973 -0.00018 -0.00003 -0.01126 -0.01128 2.45845 D6 -0.69978 0.00007 -0.00116 0.00385 0.00268 -0.69710 D7 -0.83753 0.00012 0.00005 0.00815 0.00821 -0.82932 D8 1.25766 0.00011 0.00020 0.00839 0.00859 1.26625 D9 -2.98184 0.00013 0.00005 0.00763 0.00768 -2.97416 D10 1.30102 -0.00006 0.00004 0.00556 0.00560 1.30662 D11 -2.88698 -0.00007 0.00019 0.00580 0.00599 -2.88099 D12 -0.84330 -0.00005 0.00004 0.00504 0.00508 -0.83822 D13 -2.95148 0.00000 0.00000 0.00585 0.00586 -2.94562 D14 -0.85630 -0.00001 0.00015 0.00609 0.00624 -0.85005 D15 1.18739 0.00001 0.00001 0.00533 0.00533 1.19272 D16 -0.03481 0.00014 -0.00006 0.01049 0.01044 -0.02437 D17 -3.10596 0.00015 -0.00120 0.00846 0.00727 -3.09869 D18 3.13861 -0.00014 0.00123 -0.00669 -0.00546 3.13315 D19 0.06746 -0.00013 0.00010 -0.00872 -0.00863 0.05883 D20 0.27579 -0.00004 -0.00012 -0.00385 -0.00398 0.27181 D21 2.39171 -0.00006 -0.00018 -0.00450 -0.00469 2.38702 D22 -1.85039 0.00005 -0.00012 -0.00288 -0.00300 -1.85339 D23 -2.93392 -0.00007 0.00097 -0.00195 -0.00098 -2.93490 D24 -0.81800 -0.00009 0.00090 -0.00259 -0.00169 -0.81969 D25 1.22309 0.00002 0.00097 -0.00097 -0.00000 1.22309 D26 -0.77814 -0.00001 0.00048 -0.00077 -0.00029 -0.77844 D27 1.31591 -0.00001 0.00063 0.00017 0.00080 1.31671 D28 -2.92419 0.00002 0.00066 0.00045 0.00111 -2.92308 D29 -2.91434 0.00003 0.00030 -0.00012 0.00018 -2.91416 D30 -0.82030 0.00003 0.00046 0.00082 0.00128 -0.81902 D31 1.22279 0.00007 0.00049 0.00110 0.00159 1.22438 D32 1.38044 -0.00005 0.00067 -0.00090 -0.00023 1.38022 D33 -2.80869 -0.00005 0.00083 0.00004 0.00087 -2.80783 D34 -0.76561 -0.00002 0.00086 0.00032 0.00118 -0.76443 D35 1.07607 -0.00002 -0.00037 -0.00120 -0.00157 1.07449 D36 -1.02625 0.00001 -0.00063 -0.00141 -0.00204 -1.02829 D37 -3.06554 0.00001 -0.00029 -0.00035 -0.00064 -3.06618 D38 -1.02221 -0.00002 -0.00042 -0.00190 -0.00232 -1.02453 D39 -3.12453 0.00001 -0.00068 -0.00211 -0.00278 -3.12731 D40 1.11936 0.00001 -0.00034 -0.00105 -0.00138 1.11798 D41 -3.07428 -0.00004 -0.00044 -0.00213 -0.00257 -3.07685 D42 1.10658 -0.00000 -0.00070 -0.00233 -0.00303 1.10355 D43 -0.93271 -0.00001 -0.00036 -0.00127 -0.00163 -0.93434 Item Value Threshold Converged? Maximum Force 0.000805 0.000450 NO RMS Force 0.000149 0.000300 YES Maximum Displacement 0.013383 0.001800 NO RMS Displacement 0.002895 0.001200 NO Predicted change in Energy=-1.266175D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012729 -0.011175 0.005859 2 6 0 -0.107061 0.003560 1.551806 3 6 0 1.106290 0.001675 2.207998 4 6 0 2.494642 -0.040825 1.639841 5 6 0 2.480659 0.300026 0.139567 6 6 0 1.342617 -0.439090 -0.568086 7 1 0 1.478264 -1.521894 -0.427807 8 1 0 1.376072 -0.258861 -1.651633 9 1 0 2.338201 1.382823 0.012579 10 1 0 3.451923 0.050336 -0.307925 11 1 0 3.156782 0.668472 2.162414 12 1 0 2.971261 -1.031572 1.776804 13 17 0 1.070377 -0.050956 4.029799 14 8 0 -1.279953 0.031668 2.052892 15 1 0 -0.273365 0.994781 -0.360275 16 1 0 -0.812949 -0.673861 -0.351199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548893 0.000000 3 C 2.470179 1.379424 0.000000 4 C 2.992940 2.603570 1.500710 0.000000 5 C 2.516289 2.962872 2.501262 1.538570 0.000000 6 C 1.532803 2.606040 2.820774 2.522047 1.530426 7 H 2.166426 2.959583 3.067098 2.738934 2.155481 8 H 2.176556 3.539855 3.877811 3.483180 2.177353 9 H 2.733157 3.201702 2.871417 2.167770 1.099486 10 H 3.479376 4.015863 3.440092 2.172209 1.098157 11 H 3.893386 3.386388 2.156668 1.102095 2.164441 12 H 3.616857 3.255486 2.175234 1.107928 2.166654 13 Cl 4.167348 2.744044 1.822915 2.782181 4.152829 14 O 2.407912 1.275756 2.391466 3.797819 4.227888 15 H 1.101786 2.160146 3.079891 3.568586 2.883952 16 H 1.098633 2.139768 3.269452 3.912178 3.469462 6 7 8 9 10 6 C 0.000000 7 H 1.100248 0.000000 8 H 1.098943 1.761660 0.000000 9 H 2.155859 3.061178 2.527929 0.000000 10 H 2.180916 2.526184 2.492050 1.765962 0.000000 11 H 3.460277 3.784754 4.310201 2.408767 2.563547 12 H 2.915824 2.707353 3.859520 3.056560 2.397428 13 Cl 4.622262 4.711717 5.693448 4.449848 4.949532 14 O 3.737514 4.021839 4.567536 4.368013 5.288144 15 H 2.170384 3.066989 2.441284 2.666435 3.843500 16 H 2.179133 2.444318 2.579761 3.780481 4.326138 11 12 13 14 15 11 H 0.000000 12 H 1.753072 0.000000 13 Cl 2.890984 3.106598 0.000000 14 O 4.483540 4.390845 3.072301 0.000000 15 H 4.270404 4.381873 4.708710 2.786428 0.000000 16 H 4.886602 4.356214 4.809165 2.548631 1.753738 16 16 H 0.000000 Stoichiometry C6H8ClO(1-) Framework group C1[X(C6H8ClO)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.507361 1.199475 -0.059215 2 6 0 0.035390 1.061875 -0.051771 3 6 0 0.502867 -0.235578 -0.021915 4 6 0 -0.266828 -1.522723 0.032469 5 6 0 -1.743665 -1.290865 -0.331388 6 6 0 -2.282807 -0.047654 0.379920 7 1 0 -2.178310 -0.184372 1.466627 8 1 0 -3.356782 0.077856 0.183706 9 1 0 -1.834002 -1.149396 -1.417986 10 1 0 -2.334414 -2.180143 -0.074196 11 1 0 0.160040 -2.267312 -0.658896 12 1 0 -0.215366 -1.997610 1.032138 13 17 0 2.308758 -0.470945 0.057950 14 8 0 0.706399 2.146250 -0.089599 15 1 0 -1.817474 1.494756 -1.074385 16 1 0 -1.749357 2.055100 0.586029 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6169426 1.3848679 0.9415228 Standard basis: 6-31G(d) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 280 primitive gaussians, 140 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 431.8895804562 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.507361 1.199475 -0.059215 2 C 2 1.9255 1.100 0.035390 1.061875 -0.051771 3 C 3 1.9255 1.100 0.502867 -0.235578 -0.021915 4 C 4 1.9255 1.100 -0.266828 -1.522723 0.032469 5 C 5 1.9255 1.100 -1.743665 -1.290865 -0.331388 6 C 6 1.9255 1.100 -2.282807 -0.047654 0.379920 7 H 7 1.4430 1.100 -2.178310 -0.184372 1.466627 8 H 8 1.4430 1.100 -3.356782 0.077856 0.183706 9 H 9 1.4430 1.100 -1.834002 -1.149396 -1.417986 10 H 10 1.4430 1.100 -2.334414 -2.180143 -0.074196 11 H 11 1.4430 1.100 0.160040 -2.267312 -0.658896 12 H 12 1.4430 1.100 -0.215366 -1.997610 1.032138 13 Cl 13 1.9735 1.100 2.308758 -0.470945 0.057950 14 O 14 1.7500 1.100 0.706399 2.146250 -0.089599 15 H 15 1.4430 1.100 -1.817474 1.494756 -1.074385 16 H 16 1.4430 1.100 -1.749357 2.055100 0.586029 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 2.20D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-13362/556926/Gau-23900.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000103 -0.000006 0.000223 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5451312. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1333. Iteration 1 A*A^-1 deviation from orthogonality is 1.31D-15 for 1323 1304. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1333. Iteration 1 A^-1*A deviation from orthogonality is 1.24D-15 for 1014 123. Error on total polarization charges = 0.01024 SCF Done: E(RB3LYP) = -768.978029979 A.U. after 8 cycles NFock= 8 Conv=0.98D-08 -V/T= 2.0057 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000417558 0.000365736 0.000213408 2 6 0.000076533 -0.001052857 -0.000379366 3 6 -0.000112734 0.000037124 0.000453426 4 6 0.000502263 0.000076638 0.000017427 5 6 0.000030395 0.000082380 -0.000004793 6 6 0.000121456 -0.000127424 -0.000216470 7 1 -0.000041359 0.000059061 0.000012525 8 1 -0.000003179 0.000048602 0.000049021 9 1 -0.000021598 -0.000050388 0.000033596 10 1 -0.000014213 -0.000011287 0.000023570 11 1 -0.000070532 0.000001313 -0.000036810 12 1 -0.000209279 0.000017809 0.000016619 13 17 -0.000008859 -0.000024371 -0.000201132 14 8 -0.000054197 0.000497182 -0.000003951 15 1 0.000077938 0.000042015 -0.000111355 16 1 0.000144921 0.000038468 0.000134284 ------------------------------------------------------------------- Cartesian Forces: Max 0.001052857 RMS 0.000232448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000263384 RMS 0.000084364 Search for a local minimum. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -4.20D-06 DEPred=-1.27D-05 R= 3.32D-01 Trust test= 3.32D-01 RLast= 3.65D-02 DXMaxT set to 5.37D-01 ITU= 0 1 1 1 0 1 0 Eigenvalues --- 0.00502 0.00553 0.01133 0.01444 0.02442 Eigenvalues --- 0.02955 0.03581 0.04236 0.04303 0.04910 Eigenvalues --- 0.05246 0.05708 0.06038 0.07384 0.07958 Eigenvalues --- 0.08049 0.09244 0.09728 0.09885 0.11499 Eigenvalues --- 0.12093 0.12460 0.18704 0.18817 0.24506 Eigenvalues --- 0.25552 0.27662 0.28105 0.28197 0.28760 Eigenvalues --- 0.30598 0.31680 0.31911 0.31926 0.31936 Eigenvalues --- 0.31991 0.32041 0.32161 0.32179 0.35443 Eigenvalues --- 0.51000 0.72434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 RFO step: Lambda=-8.99625370D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.74953 0.40333 -0.15286 Iteration 1 RMS(Cart)= 0.00091378 RMS(Int)= 0.00000294 Iteration 2 RMS(Cart)= 0.00000230 RMS(Int)= 0.00000180 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000180 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92698 -0.00021 0.00033 -0.00117 -0.00084 2.92614 R2 2.89658 0.00014 -0.00026 0.00064 0.00037 2.89695 R3 2.08207 0.00004 0.00014 -0.00009 0.00005 2.08212 R4 2.07612 -0.00016 0.00014 -0.00045 -0.00031 2.07581 R5 2.60673 0.00013 -0.00014 0.00027 0.00012 2.60686 R6 2.41083 0.00006 -0.00041 0.00071 0.00030 2.41113 R7 2.83593 0.00017 -0.00036 0.00102 0.00066 2.83659 R8 3.44481 -0.00020 0.00058 -0.00229 -0.00171 3.44310 R9 2.90748 0.00007 -0.00007 0.00020 0.00014 2.90761 R10 2.08266 -0.00005 0.00013 -0.00022 -0.00009 2.08257 R11 2.09368 -0.00012 0.00007 -0.00030 -0.00024 2.09344 R12 2.89209 0.00009 -0.00025 0.00054 0.00028 2.89237 R13 2.07773 -0.00004 0.00008 -0.00014 -0.00006 2.07767 R14 2.07522 -0.00002 0.00008 -0.00010 -0.00002 2.07519 R15 2.07917 -0.00005 0.00013 -0.00023 -0.00010 2.07907 R16 2.07670 -0.00005 0.00001 -0.00007 -0.00006 2.07664 A1 2.01555 -0.00003 -0.00030 -0.00019 -0.00049 2.01506 A2 1.88450 0.00013 0.00040 0.00047 0.00087 1.88537 A3 1.86060 -0.00007 -0.00028 -0.00013 -0.00042 1.86018 A4 1.91732 -0.00010 0.00042 -0.00088 -0.00046 1.91686 A5 1.93260 0.00004 0.00010 -0.00017 -0.00007 1.93253 A6 1.84463 0.00004 -0.00035 0.00105 0.00070 1.84533 A7 2.00558 0.00013 -0.00045 0.00134 0.00090 2.00648 A8 2.03558 -0.00008 0.00028 -0.00061 -0.00032 2.03526 A9 2.24193 -0.00006 0.00005 -0.00076 -0.00071 2.24122 A10 2.25711 -0.00009 0.00016 -0.00088 -0.00072 2.25639 A11 2.04668 0.00004 0.00002 0.00031 0.00032 2.04700 A12 1.97770 0.00005 -0.00012 0.00058 0.00045 1.97815 A13 1.93316 -0.00005 0.00038 -0.00048 -0.00009 1.93307 A14 1.93701 0.00003 0.00026 -0.00046 -0.00020 1.93680 A15 1.95682 -0.00009 0.00004 -0.00097 -0.00093 1.95588 A16 1.90206 -0.00001 -0.00028 0.00026 -0.00002 1.90205 A17 1.89923 0.00008 -0.00004 0.00051 0.00046 1.89969 A18 1.83221 0.00005 -0.00042 0.00127 0.00085 1.83306 A19 1.92906 0.00007 -0.00016 0.00058 0.00042 1.92948 A20 1.90919 -0.00002 -0.00005 -0.00012 -0.00018 1.90902 A21 1.91659 -0.00003 0.00018 -0.00021 -0.00004 1.91655 A22 1.90272 -0.00004 0.00008 -0.00049 -0.00041 1.90231 A23 1.93848 -0.00001 0.00004 0.00004 0.00009 1.93857 A24 1.86654 0.00003 -0.00008 0.00018 0.00010 1.86664 A25 1.92790 -0.00004 0.00003 -0.00049 -0.00045 1.92744 A26 1.91348 -0.00000 0.00023 -0.00035 -0.00012 1.91337 A27 1.92872 -0.00000 -0.00006 0.00004 -0.00002 1.92870 A28 1.90145 0.00002 -0.00003 0.00025 0.00021 1.90166 A29 1.93271 0.00001 -0.00009 0.00014 0.00005 1.93276 A30 1.85809 0.00001 -0.00008 0.00044 0.00037 1.85846 D1 0.30374 0.00012 0.00307 -0.00100 0.00207 0.30581 D2 -2.85181 -0.00018 -0.00214 -0.00247 -0.00461 -2.85642 D3 -1.84961 0.00017 0.00242 -0.00009 0.00234 -1.84727 D4 1.27803 -0.00013 -0.00279 -0.00156 -0.00435 1.27369 D5 2.45845 0.00009 0.00278 -0.00145 0.00133 2.45978 D6 -0.69710 -0.00020 -0.00243 -0.00292 -0.00536 -0.70246 D7 -0.82932 -0.00005 -0.00198 0.00074 -0.00124 -0.83056 D8 1.26625 -0.00005 -0.00185 0.00052 -0.00134 1.26491 D9 -2.97416 -0.00004 -0.00184 0.00087 -0.00097 -2.97514 D10 1.30662 0.00002 -0.00134 0.00054 -0.00081 1.30581 D11 -2.88099 0.00002 -0.00122 0.00031 -0.00090 -2.88190 D12 -0.83822 0.00003 -0.00121 0.00066 -0.00054 -0.83876 D13 -2.94562 0.00003 -0.00146 0.00119 -0.00027 -2.94589 D14 -0.85005 0.00003 -0.00134 0.00097 -0.00037 -0.85042 D15 1.19272 0.00005 -0.00133 0.00132 -0.00001 1.19272 D16 -0.02437 -0.00007 -0.00271 0.00116 -0.00154 -0.02592 D17 -3.09869 -0.00013 -0.00364 0.00096 -0.00268 -3.10136 D18 3.13315 0.00026 0.00324 0.00284 0.00608 3.13923 D19 0.05883 0.00020 0.00231 0.00264 0.00494 0.06378 D20 0.27181 -0.00003 0.00081 -0.00062 0.00020 0.27200 D21 2.38702 -0.00005 0.00089 -0.00092 -0.00003 2.38700 D22 -1.85339 -0.00003 0.00057 -0.00025 0.00032 -1.85307 D23 -2.93490 0.00003 0.00171 -0.00043 0.00129 -2.93361 D24 -0.81969 0.00000 0.00180 -0.00073 0.00107 -0.81862 D25 1.22309 0.00003 0.00147 -0.00006 0.00141 1.22450 D26 -0.77844 0.00004 0.00080 -0.00048 0.00032 -0.77812 D27 1.31671 0.00002 0.00076 -0.00081 -0.00004 1.31666 D28 -2.92308 0.00003 0.00073 -0.00078 -0.00005 -2.92313 D29 -2.91416 0.00004 0.00041 0.00023 0.00064 -2.91352 D30 -0.81902 0.00002 0.00037 -0.00009 0.00028 -0.81874 D31 1.22438 0.00003 0.00034 -0.00007 0.00028 1.22466 D32 1.38022 -0.00005 0.00107 -0.00167 -0.00060 1.37962 D33 -2.80783 -0.00007 0.00104 -0.00200 -0.00096 -2.80879 D34 -0.76443 -0.00007 0.00101 -0.00197 -0.00097 -0.76539 D35 1.07449 0.00001 -0.00016 0.00042 0.00025 1.07475 D36 -1.02829 0.00002 -0.00045 0.00099 0.00055 -1.02775 D37 -3.06618 -0.00001 -0.00028 0.00023 -0.00005 -3.06624 D38 -1.02453 0.00001 -0.00005 0.00052 0.00047 -1.02405 D39 -3.12731 0.00002 -0.00033 0.00110 0.00076 -3.12655 D40 1.11798 -0.00001 -0.00017 0.00033 0.00017 1.11815 D41 -3.07685 0.00001 -0.00002 0.00058 0.00056 -3.07629 D42 1.10355 0.00002 -0.00030 0.00115 0.00085 1.10440 D43 -0.93434 -0.00001 -0.00014 0.00039 0.00025 -0.93409 Item Value Threshold Converged? Maximum Force 0.000263 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.005103 0.001800 NO RMS Displacement 0.000914 0.001200 YES Predicted change in Energy=-4.396721D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012790 -0.011467 0.005944 2 6 0 -0.106616 0.001141 1.551494 3 6 0 1.106413 0.000363 2.208420 4 6 0 2.495042 -0.041017 1.639937 5 6 0 2.480452 0.300016 0.139636 6 6 0 1.342618 -0.439370 -0.568392 7 1 0 1.478192 -1.522137 -0.428168 8 1 0 1.375954 -0.258718 -1.651840 9 1 0 2.337061 1.382700 0.013004 10 1 0 3.451830 0.051184 -0.308053 11 1 0 3.156452 0.668926 2.162455 12 1 0 2.971493 -1.031681 1.777077 13 17 0 1.070072 -0.050274 4.029364 14 8 0 -1.279527 0.034368 2.052629 15 1 0 -0.272661 0.994930 -0.359594 16 1 0 -0.812954 -0.673860 -0.351280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548446 0.000000 3 C 2.470558 1.379490 0.000000 4 C 2.993331 2.603503 1.501059 0.000000 5 C 2.516177 2.962362 2.501528 1.538642 0.000000 6 C 1.533001 2.605426 2.821320 2.522595 1.530576 7 H 2.166473 2.958218 3.067217 2.739482 2.155729 8 H 2.176692 3.539334 3.878323 3.483612 2.177496 9 H 2.732316 3.201127 2.871447 2.167681 1.099455 10 H 3.479383 4.015340 3.440378 2.172236 1.098144 11 H 3.893272 3.386270 2.156792 1.102046 2.164455 12 H 3.617139 3.254591 2.174786 1.107803 2.166968 13 Cl 4.166774 2.743553 1.822010 2.782083 4.152332 14 O 2.407415 1.275916 2.391262 3.797811 4.227003 15 H 1.101810 2.160426 3.079887 3.568122 2.883013 16 H 1.098471 2.138946 3.269651 3.912580 3.469288 6 7 8 9 10 6 C 0.000000 7 H 1.100194 0.000000 8 H 1.098912 1.761833 0.000000 9 H 2.155662 3.061106 2.527783 0.000000 10 H 2.181100 2.526859 2.492201 1.765990 0.000000 11 H 3.460612 3.785319 4.310399 2.408529 2.563642 12 H 2.916383 2.708062 3.860141 3.056745 2.398142 13 Cl 4.622233 4.711956 5.693250 4.448576 4.949369 14 O 3.737623 4.022695 4.567338 4.365522 5.287612 15 H 2.170239 3.066890 2.441202 2.664554 3.842545 16 H 2.179132 2.444348 2.579751 3.779516 4.326193 11 12 13 14 15 11 H 0.000000 12 H 1.753508 0.000000 13 Cl 2.890602 3.106663 0.000000 14 O 4.482481 4.391305 3.071687 0.000000 15 H 4.269171 4.381444 4.707264 2.784830 0.000000 16 H 4.886525 4.356602 4.808815 2.549129 1.754094 16 16 H 0.000000 Stoichiometry C6H8ClO(1-) Framework group C1[X(C6H8ClO)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.507117 1.199569 -0.058868 2 6 0 0.035134 1.061542 -0.048946 3 6 0 0.503376 -0.235735 -0.020426 4 6 0 -0.266699 -1.523129 0.032294 5 6 0 -1.743375 -1.290550 -0.332062 6 6 0 -2.283085 -0.047672 0.379716 7 1 0 -2.178906 -0.184607 1.466373 8 1 0 -3.356888 0.078003 0.182843 9 1 0 -1.832949 -1.147915 -1.418539 10 1 0 -2.334401 -2.179989 -0.076120 11 1 0 0.160396 -2.266815 -0.659823 12 1 0 -0.215293 -1.998150 1.031764 13 17 0 2.308487 -0.470630 0.057816 14 8 0 0.706285 2.145845 -0.091428 15 1 0 -1.816490 1.494278 -1.074456 16 1 0 -1.749433 2.054987 0.586253 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6174667 1.3850405 0.9416884 Standard basis: 6-31G(d) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 280 primitive gaussians, 140 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 431.9173469166 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.507117 1.199569 -0.058868 2 C 2 1.9255 1.100 0.035134 1.061542 -0.048946 3 C 3 1.9255 1.100 0.503376 -0.235735 -0.020426 4 C 4 1.9255 1.100 -0.266699 -1.523129 0.032294 5 C 5 1.9255 1.100 -1.743375 -1.290550 -0.332062 6 C 6 1.9255 1.100 -2.283085 -0.047672 0.379716 7 H 7 1.4430 1.100 -2.178906 -0.184607 1.466373 8 H 8 1.4430 1.100 -3.356888 0.078003 0.182843 9 H 9 1.4430 1.100 -1.832949 -1.147915 -1.418539 10 H 10 1.4430 1.100 -2.334401 -2.179989 -0.076120 11 H 11 1.4430 1.100 0.160396 -2.266815 -0.659823 12 H 12 1.4430 1.100 -0.215293 -1.998150 1.031764 13 Cl 13 1.9735 1.100 2.308487 -0.470630 0.057816 14 O 14 1.7500 1.100 0.706285 2.145845 -0.091428 15 H 15 1.4430 1.100 -1.816490 1.494278 -1.074456 16 H 16 1.4430 1.100 -1.749433 2.054987 0.586253 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 2.20D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-13362/556926/Gau-23900.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000026 0.000025 -0.000015 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5435148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 410. Iteration 1 A*A^-1 deviation from orthogonality is 1.39D-15 for 1337 1291. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 412. Iteration 1 A^-1*A deviation from orthogonality is 1.11D-15 for 1002 574. Error on total polarization charges = 0.01024 SCF Done: E(RB3LYP) = -768.978034509 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0057 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000136588 0.000073485 0.000123804 2 6 -0.000067747 -0.000002211 -0.000105730 3 6 -0.000008705 -0.000097599 0.000082090 4 6 0.000207184 -0.000023228 0.000030183 5 6 0.000002996 0.000023816 -0.000006450 6 6 0.000077597 -0.000060228 -0.000099667 7 1 -0.000018589 0.000030583 -0.000010095 8 1 0.000014219 0.000037116 0.000036977 9 1 0.000004079 -0.000026675 0.000033874 10 1 -0.000006117 -0.000012588 0.000011060 11 1 -0.000049808 -0.000034182 -0.000018091 12 1 -0.000056650 0.000017538 -0.000012108 13 17 -0.000003083 -0.000029803 -0.000017498 14 8 -0.000025903 0.000076059 -0.000047370 15 1 0.000021330 0.000005452 -0.000009181 16 1 0.000045784 0.000022466 0.000008199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000207184 RMS 0.000058341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000106824 RMS 0.000027005 Search for a local minimum. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 DE= -4.53D-06 DEPred=-4.40D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.34D-02 DXNew= 9.0273D-01 4.0139D-02 Trust test= 1.03D+00 RLast= 1.34D-02 DXMaxT set to 5.37D-01 ITU= 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00498 0.00565 0.01024 0.01478 0.02597 Eigenvalues --- 0.02903 0.03643 0.04211 0.04392 0.04909 Eigenvalues --- 0.05204 0.05719 0.05919 0.07392 0.07961 Eigenvalues --- 0.08058 0.09241 0.09565 0.09922 0.11663 Eigenvalues --- 0.12151 0.13091 0.18664 0.18981 0.24557 Eigenvalues --- 0.25920 0.27400 0.27941 0.28173 0.28616 Eigenvalues --- 0.30647 0.31500 0.31906 0.31923 0.31932 Eigenvalues --- 0.31985 0.32045 0.32172 0.32224 0.34574 Eigenvalues --- 0.51495 0.72392 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 RFO step: Lambda=-8.66441463D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.77615 -0.46204 -0.34082 0.02672 Iteration 1 RMS(Cart)= 0.00106223 RMS(Int)= 0.00000167 Iteration 2 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000147 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92614 -0.00010 -0.00079 0.00033 -0.00046 2.92568 R2 2.89695 0.00009 0.00035 0.00010 0.00045 2.89740 R3 2.08212 -0.00002 -0.00006 -0.00000 -0.00006 2.08206 R4 2.07581 -0.00004 -0.00023 0.00012 -0.00012 2.07569 R5 2.60686 0.00011 -0.00041 0.00057 0.00017 2.60702 R6 2.41113 0.00001 0.00040 -0.00034 0.00006 2.41120 R7 2.83659 0.00009 0.00028 0.00009 0.00037 2.83696 R8 3.44310 -0.00002 0.00086 -0.00071 0.00015 3.44325 R9 2.90761 0.00001 0.00029 -0.00027 0.00002 2.90764 R10 2.08257 -0.00005 -0.00014 -0.00007 -0.00021 2.08236 R11 2.09344 -0.00006 -0.00012 -0.00014 -0.00026 2.09318 R12 2.89237 0.00001 0.00023 -0.00025 -0.00002 2.89235 R13 2.07767 -0.00002 -0.00008 0.00001 -0.00007 2.07760 R14 2.07519 -0.00001 -0.00004 0.00003 -0.00001 2.07518 R15 2.07907 -0.00002 -0.00010 0.00004 -0.00006 2.07900 R16 2.07664 -0.00004 0.00004 -0.00017 -0.00013 2.07651 A1 2.01506 0.00003 0.00007 0.00010 0.00017 2.01523 A2 1.88537 0.00001 -0.00032 0.00052 0.00020 1.88557 A3 1.86018 -0.00001 0.00012 -0.00027 -0.00015 1.86003 A4 1.91686 -0.00003 -0.00013 0.00007 -0.00006 1.91680 A5 1.93253 -0.00001 -0.00030 -0.00005 -0.00035 1.93218 A6 1.84533 0.00001 0.00062 -0.00042 0.00020 1.84553 A7 2.00648 -0.00001 0.00047 -0.00032 0.00014 2.00662 A8 2.03526 -0.00005 -0.00034 0.00004 -0.00030 2.03496 A9 2.24122 0.00005 -0.00013 0.00029 0.00016 2.24138 A10 2.25639 -0.00001 0.00034 -0.00023 0.00012 2.25651 A11 2.04700 0.00002 -0.00043 0.00047 0.00004 2.04704 A12 1.97815 -0.00001 0.00016 -0.00018 -0.00001 1.97814 A13 1.93307 -0.00002 -0.00068 0.00027 -0.00041 1.93266 A14 1.93680 -0.00000 -0.00006 -0.00019 -0.00025 1.93655 A15 1.95588 0.00000 -0.00038 0.00045 0.00008 1.95596 A16 1.90205 0.00001 0.00010 -0.00025 -0.00015 1.90189 A17 1.89969 0.00000 0.00027 -0.00002 0.00026 1.89995 A18 1.83306 0.00001 0.00084 -0.00031 0.00054 1.83360 A19 1.92948 0.00002 0.00035 -0.00032 0.00003 1.92951 A20 1.90902 -0.00001 -0.00007 -0.00014 -0.00021 1.90880 A21 1.91655 -0.00001 -0.00013 0.00023 0.00011 1.91666 A22 1.90231 -0.00001 -0.00012 0.00003 -0.00009 1.90222 A23 1.93857 -0.00001 -0.00020 0.00020 -0.00001 1.93856 A24 1.86664 0.00001 0.00017 0.00000 0.00017 1.86681 A25 1.92744 -0.00001 0.00012 -0.00025 -0.00014 1.92730 A26 1.91337 0.00001 -0.00021 0.00031 0.00010 1.91346 A27 1.92870 -0.00000 0.00002 -0.00009 -0.00007 1.92863 A28 1.90166 0.00000 0.00005 0.00007 0.00013 1.90179 A29 1.93276 -0.00000 -0.00010 -0.00012 -0.00023 1.93254 A30 1.85846 0.00001 0.00012 0.00011 0.00023 1.85869 D1 0.30581 -0.00001 -0.00225 -0.00043 -0.00269 0.30312 D2 -2.85642 -0.00003 -0.00276 0.00010 -0.00265 -2.85907 D3 -1.84727 -0.00000 -0.00188 -0.00101 -0.00289 -1.85015 D4 1.27369 -0.00002 -0.00238 -0.00047 -0.00285 1.27083 D5 2.45978 -0.00002 -0.00250 -0.00064 -0.00314 2.45663 D6 -0.70246 -0.00003 -0.00301 -0.00010 -0.00311 -0.70556 D7 -0.83056 -0.00000 0.00160 -0.00054 0.00106 -0.82950 D8 1.26491 -0.00000 0.00161 -0.00041 0.00119 1.26610 D9 -2.97514 0.00001 0.00164 -0.00015 0.00150 -2.97364 D10 1.30581 0.00000 0.00112 0.00028 0.00140 1.30722 D11 -2.88190 0.00001 0.00113 0.00041 0.00154 -2.88036 D12 -0.83876 0.00002 0.00116 0.00068 0.00184 -0.83692 D13 -2.94589 -0.00000 0.00163 -0.00022 0.00141 -2.94448 D14 -0.85042 0.00000 0.00164 -0.00009 0.00155 -0.84888 D15 1.19272 0.00001 0.00167 0.00018 0.00185 1.19456 D16 -0.02592 0.00002 0.00210 0.00112 0.00322 -0.02269 D17 -3.10136 -0.00000 0.00052 -0.00022 0.00030 -3.10106 D18 3.13923 0.00004 0.00268 0.00052 0.00319 -3.14077 D19 0.06378 0.00002 0.00110 -0.00083 0.00027 0.06405 D20 0.27200 -0.00002 -0.00107 -0.00067 -0.00174 0.27026 D21 2.38700 -0.00003 -0.00144 -0.00094 -0.00239 2.38461 D22 -1.85307 -0.00001 -0.00067 -0.00116 -0.00183 -1.85490 D23 -2.93361 0.00000 0.00044 0.00065 0.00109 -2.93252 D24 -0.81862 -0.00001 0.00006 0.00038 0.00044 -0.81817 D25 1.22450 0.00001 0.00084 0.00016 0.00100 1.22550 D26 -0.77812 -0.00000 0.00003 -0.00042 -0.00039 -0.77851 D27 1.31666 -0.00001 0.00005 -0.00067 -0.00062 1.31605 D28 -2.92313 -0.00000 0.00013 -0.00061 -0.00047 -2.92360 D29 -2.91352 0.00001 0.00048 -0.00018 0.00030 -2.91322 D30 -0.81874 0.00001 0.00050 -0.00043 0.00007 -0.81867 D31 1.22466 0.00001 0.00058 -0.00037 0.00021 1.22487 D32 1.37962 -0.00001 -0.00072 0.00032 -0.00039 1.37922 D33 -2.80879 -0.00001 -0.00069 0.00007 -0.00062 -2.80941 D34 -0.76539 -0.00001 -0.00061 0.00013 -0.00048 -0.76587 D35 1.07475 0.00001 -0.00020 0.00081 0.00061 1.07536 D36 -1.02775 0.00001 -0.00005 0.00055 0.00050 -1.02725 D37 -3.06624 -0.00000 -0.00016 0.00043 0.00027 -3.06597 D38 -1.02405 0.00001 -0.00025 0.00117 0.00091 -1.02314 D39 -3.12655 0.00001 -0.00010 0.00090 0.00080 -3.12575 D40 1.11815 0.00000 -0.00022 0.00079 0.00057 1.11872 D41 -3.07629 0.00001 -0.00026 0.00103 0.00077 -3.07553 D42 1.10440 0.00001 -0.00011 0.00076 0.00065 1.10505 D43 -0.93409 -0.00000 -0.00022 0.00064 0.00042 -0.93367 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.006741 0.001800 NO RMS Displacement 0.001062 0.001200 YES Predicted change in Energy=-4.071347D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012912 -0.011862 0.006032 2 6 0 -0.106542 0.001986 1.551341 3 6 0 1.106532 -0.000846 2.208363 4 6 0 2.495414 -0.041732 1.639942 5 6 0 2.480316 0.300188 0.139836 6 6 0 1.342810 -0.439444 -0.568437 7 1 0 1.478659 -1.522187 -0.428546 8 1 0 1.376206 -0.258197 -1.651713 9 1 0 2.336006 1.382818 0.014108 10 1 0 3.451741 0.052332 -0.308280 11 1 0 3.156224 0.668499 2.162597 12 1 0 2.972028 -1.032225 1.776623 13 17 0 1.070088 -0.050662 4.029407 14 8 0 -1.279515 0.037936 2.052229 15 1 0 -0.273615 0.993914 -0.360529 16 1 0 -0.812410 -0.675414 -0.350338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548205 0.000000 3 C 2.470534 1.379578 0.000000 4 C 2.993702 2.603831 1.501255 0.000000 5 C 2.516239 2.961943 2.501341 1.538655 0.000000 6 C 1.533239 2.605560 2.821137 2.522620 1.530564 7 H 2.166731 2.959040 3.066960 2.739376 2.155789 8 H 2.176798 3.539180 3.878033 3.483458 2.177269 9 H 2.731778 3.199347 2.870694 2.167508 1.099418 10 H 3.479473 4.015234 3.440396 2.172321 1.098138 11 H 3.893210 3.385782 2.156700 1.101937 2.164271 12 H 3.617458 3.255448 2.174906 1.107664 2.167067 13 Cl 4.166766 2.743728 1.822090 2.782297 4.152181 14 O 2.407008 1.275949 2.391465 3.798212 4.226388 15 H 1.101781 2.160343 3.081162 3.569590 2.883705 16 H 1.098408 2.138576 3.268690 3.912093 3.469022 6 7 8 9 10 6 C 0.000000 7 H 1.100162 0.000000 8 H 1.098842 1.761904 0.000000 9 H 2.155560 3.061052 2.527668 0.000000 10 H 2.181081 2.527178 2.491804 1.766067 0.000000 11 H 3.460427 3.785149 4.310010 2.408114 2.563635 12 H 2.916342 2.707949 3.859956 3.056700 2.398585 13 Cl 4.622305 4.712288 5.693146 4.447476 4.949587 14 O 3.737964 4.024395 4.567247 4.362870 5.287437 15 H 2.170385 3.066897 2.440666 2.664905 3.842861 16 H 2.179042 2.443796 2.580250 3.779109 4.326011 11 12 13 14 15 11 H 0.000000 12 H 1.753672 0.000000 13 Cl 2.890353 3.107391 0.000000 14 O 4.481693 4.392815 3.072087 0.000000 15 H 4.270346 4.382563 4.708314 2.783368 0.000000 16 H 4.885796 4.355830 4.807940 2.549390 1.754156 16 16 H 0.000000 Stoichiometry C6H8ClO(1-) Framework group C1[X(C6H8ClO)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.507091 1.199632 -0.057416 2 6 0 0.034921 1.061559 -0.048780 3 6 0 0.503339 -0.235725 -0.019210 4 6 0 -0.266592 -1.523495 0.031972 5 6 0 -1.742994 -1.290303 -0.333152 6 6 0 -2.283139 -0.048320 0.379832 7 1 0 -2.179363 -0.186326 1.466360 8 1 0 -3.356776 0.077318 0.182422 9 1 0 -1.831504 -1.146042 -1.419464 10 1 0 -2.334366 -2.179995 -0.078919 11 1 0 0.160828 -2.266029 -0.661008 12 1 0 -0.215661 -1.999397 1.030893 13 17 0 2.308593 -0.470444 0.058101 14 8 0 0.705777 2.146010 -0.093105 15 1 0 -1.817345 1.496101 -1.072191 16 1 0 -1.748781 2.053751 0.589551 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6171083 1.3850330 0.9416891 Standard basis: 6-31G(d) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 280 primitive gaussians, 140 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 431.9099468383 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.507091 1.199632 -0.057416 2 C 2 1.9255 1.100 0.034921 1.061559 -0.048780 3 C 3 1.9255 1.100 0.503339 -0.235725 -0.019210 4 C 4 1.9255 1.100 -0.266592 -1.523495 0.031972 5 C 5 1.9255 1.100 -1.742994 -1.290303 -0.333152 6 C 6 1.9255 1.100 -2.283139 -0.048320 0.379832 7 H 7 1.4430 1.100 -2.179363 -0.186326 1.466360 8 H 8 1.4430 1.100 -3.356776 0.077318 0.182422 9 H 9 1.4430 1.100 -1.831504 -1.146042 -1.419464 10 H 10 1.4430 1.100 -2.334366 -2.179995 -0.078919 11 H 11 1.4430 1.100 0.160828 -2.266029 -0.661008 12 H 12 1.4430 1.100 -0.215661 -1.999397 1.030893 13 Cl 13 1.9735 1.100 2.308593 -0.470444 0.058101 14 O 14 1.7500 1.100 0.705777 2.146010 -0.093105 15 H 15 1.4430 1.100 -1.817345 1.496101 -1.072191 16 H 16 1.4430 1.100 -1.748781 2.053751 0.589551 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 2.20D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-13362/556926/Gau-23900.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000106 0.000012 -0.000056 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5419008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1337. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1322 626. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1341. Iteration 1 A^-1*A deviation from orthogonality is 1.09D-15 for 1331 1329. Error on total polarization charges = 0.01024 SCF Done: E(RB3LYP) = -768.978034554 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0057 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026479 -0.000007811 0.000013709 2 6 -0.000023890 0.000080666 -0.000016789 3 6 -0.000011736 -0.000099065 0.000065735 4 6 -0.000011303 0.000022577 -0.000013412 5 6 0.000012064 -0.000022680 0.000014957 6 6 0.000006558 0.000020876 -0.000025007 7 1 -0.000015607 0.000020299 -0.000013450 8 1 -0.000000387 0.000016995 -0.000006577 9 1 0.000020149 -0.000006705 0.000016695 10 1 0.000002534 -0.000007766 0.000012517 11 1 0.000007225 -0.000032632 0.000025233 12 1 -0.000012091 -0.000023976 -0.000000544 13 17 -0.000007365 -0.000023322 -0.000038011 14 8 0.000008827 0.000021438 -0.000016851 15 1 0.000007845 0.000014052 0.000005665 16 1 -0.000009303 0.000027055 -0.000023873 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099065 RMS 0.000026821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037169 RMS 0.000008341 Search for a local minimum. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 DE= -4.50D-08 DEPred=-4.07D-07 R= 1.11D-01 Trust test= 1.11D-01 RLast= 1.06D-02 DXMaxT set to 5.37D-01 ITU= 0 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00357 0.00561 0.00737 0.01471 0.02638 Eigenvalues --- 0.02846 0.03741 0.04330 0.04463 0.04903 Eigenvalues --- 0.05346 0.05731 0.06167 0.07394 0.07960 Eigenvalues --- 0.08089 0.09193 0.09564 0.09907 0.11753 Eigenvalues --- 0.12158 0.13410 0.18629 0.19211 0.24976 Eigenvalues --- 0.26255 0.27620 0.28060 0.28383 0.28722 Eigenvalues --- 0.30912 0.31570 0.31904 0.31925 0.31953 Eigenvalues --- 0.32043 0.32075 0.32198 0.32470 0.35212 Eigenvalues --- 0.50974 0.72527 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 RFO step: Lambda=-3.24043307D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.52774 -0.40388 -0.05154 -0.06191 -0.01041 Iteration 1 RMS(Cart)= 0.00070994 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92568 -0.00000 -0.00035 0.00014 -0.00021 2.92547 R2 2.89740 -0.00000 0.00027 -0.00011 0.00016 2.89756 R3 2.08206 -0.00001 -0.00004 -0.00001 -0.00005 2.08201 R4 2.07569 0.00001 -0.00008 0.00008 -0.00000 2.07569 R5 2.60702 0.00001 -0.00008 0.00008 -0.00000 2.60702 R6 2.41120 -0.00001 0.00008 -0.00004 0.00003 2.41123 R7 2.83696 0.00001 0.00015 -0.00002 0.00013 2.83709 R8 3.44325 -0.00004 0.00067 -0.00064 0.00002 3.44327 R9 2.90764 0.00000 0.00008 -0.00005 0.00004 2.90767 R10 2.08236 0.00001 -0.00013 0.00010 -0.00003 2.08233 R11 2.09318 -0.00000 -0.00014 0.00005 -0.00009 2.09309 R12 2.89235 0.00001 -0.00001 0.00004 0.00003 2.89238 R13 2.07760 -0.00000 -0.00005 0.00002 -0.00003 2.07757 R14 2.07518 -0.00000 -0.00001 -0.00001 -0.00001 2.07517 R15 2.07900 -0.00001 -0.00004 -0.00002 -0.00006 2.07894 R16 2.07651 0.00000 -0.00005 0.00003 -0.00001 2.07650 A1 2.01523 0.00001 0.00014 0.00009 0.00022 2.01545 A2 1.88557 -0.00001 -0.00007 0.00000 -0.00006 1.88551 A3 1.86003 -0.00000 -0.00002 0.00004 0.00002 1.86005 A4 1.91680 -0.00000 0.00004 -0.00009 -0.00005 1.91675 A5 1.93218 -0.00000 -0.00026 0.00013 -0.00013 1.93205 A6 1.84553 -0.00000 0.00018 -0.00019 -0.00001 1.84552 A7 2.00662 0.00000 0.00006 0.00008 0.00013 2.00675 A8 2.03496 -0.00000 -0.00019 0.00007 -0.00012 2.03484 A9 2.24138 0.00000 0.00014 -0.00014 0.00000 2.24138 A10 2.25651 -0.00001 0.00029 -0.00026 0.00003 2.25654 A11 2.04704 0.00002 -0.00016 0.00023 0.00007 2.04711 A12 1.97814 -0.00000 -0.00003 0.00006 0.00003 1.97817 A13 1.93266 0.00001 -0.00038 0.00028 -0.00010 1.93255 A14 1.93655 -0.00001 -0.00009 0.00002 -0.00007 1.93648 A15 1.95596 -0.00000 0.00004 -0.00010 -0.00006 1.95591 A16 1.90189 0.00001 -0.00008 0.00014 0.00006 1.90195 A17 1.89995 -0.00001 0.00016 -0.00012 0.00004 1.89999 A18 1.83360 -0.00000 0.00040 -0.00025 0.00015 1.83375 A19 1.92951 0.00000 0.00006 0.00001 0.00007 1.92957 A20 1.90880 -0.00000 -0.00012 0.00004 -0.00008 1.90872 A21 1.91666 0.00000 0.00004 -0.00002 0.00003 1.91669 A22 1.90222 0.00000 -0.00002 -0.00002 -0.00004 1.90218 A23 1.93856 0.00000 -0.00008 0.00008 0.00000 1.93857 A24 1.86681 -0.00000 0.00012 -0.00010 0.00002 1.86683 A25 1.92730 -0.00001 0.00003 -0.00004 -0.00002 1.92728 A26 1.91346 -0.00000 0.00003 -0.00008 -0.00005 1.91341 A27 1.92863 -0.00000 -0.00003 -0.00001 -0.00005 1.92858 A28 1.90179 0.00000 0.00005 -0.00005 0.00000 1.90179 A29 1.93254 0.00001 -0.00017 0.00023 0.00006 1.93260 A30 1.85869 -0.00000 0.00010 -0.00005 0.00006 1.85875 D1 0.30312 -0.00002 -0.00205 -0.00023 -0.00228 0.30084 D2 -2.85907 -0.00000 -0.00197 0.00011 -0.00186 -2.86094 D3 -1.85015 -0.00001 -0.00215 -0.00017 -0.00232 -1.85247 D4 1.27083 -0.00000 -0.00207 0.00017 -0.00190 1.26893 D5 2.45663 -0.00001 -0.00231 0.00003 -0.00229 2.45435 D6 -0.70556 0.00000 -0.00223 0.00036 -0.00187 -0.70743 D7 -0.82950 0.00001 0.00101 0.00006 0.00107 -0.82843 D8 1.26610 0.00000 0.00111 -0.00008 0.00103 1.26713 D9 -2.97364 0.00000 0.00123 -0.00019 0.00104 -2.97260 D10 1.30722 0.00001 0.00105 0.00005 0.00111 1.30832 D11 -2.88036 0.00000 0.00115 -0.00009 0.00107 -2.87930 D12 -0.83692 -0.00000 0.00127 -0.00020 0.00107 -0.83585 D13 -2.94448 -0.00000 0.00114 -0.00016 0.00098 -2.94350 D14 -0.84888 -0.00000 0.00124 -0.00030 0.00094 -0.84794 D15 1.19456 -0.00001 0.00136 -0.00041 0.00095 1.19551 D16 -0.02269 0.00003 0.00226 0.00056 0.00282 -0.01987 D17 -3.10106 0.00001 0.00023 -0.00005 0.00018 -3.10088 D18 -3.14077 0.00001 0.00217 0.00017 0.00234 -3.13842 D19 0.06405 -0.00000 0.00014 -0.00043 -0.00029 0.06376 D20 0.27026 -0.00002 -0.00119 -0.00055 -0.00175 0.26852 D21 2.38461 -0.00001 -0.00162 -0.00017 -0.00179 2.38282 D22 -1.85490 -0.00001 -0.00116 -0.00053 -0.00169 -1.85659 D23 -2.93252 0.00000 0.00076 0.00004 0.00081 -2.93172 D24 -0.81817 0.00001 0.00034 0.00043 0.00076 -0.81741 D25 1.22550 0.00000 0.00080 0.00006 0.00087 1.22636 D26 -0.77851 0.00000 -0.00014 0.00024 0.00010 -0.77841 D27 1.31605 0.00000 -0.00021 0.00025 0.00004 1.31609 D28 -2.92360 -0.00000 -0.00011 0.00014 0.00003 -2.92357 D29 -2.91322 -0.00000 0.00028 -0.00006 0.00022 -2.91301 D30 -0.81867 -0.00000 0.00021 -0.00005 0.00016 -0.81851 D31 1.22487 -0.00000 0.00031 -0.00016 0.00015 1.22502 D32 1.37922 0.00000 -0.00023 0.00022 -0.00001 1.37922 D33 -2.80941 0.00000 -0.00030 0.00023 -0.00007 -2.80947 D34 -0.76587 -0.00000 -0.00020 0.00012 -0.00008 -0.76595 D35 1.07536 -0.00000 0.00020 -0.00015 0.00006 1.07542 D36 -1.02725 0.00000 0.00012 0.00001 0.00013 -1.02712 D37 -3.06597 -0.00000 0.00006 -0.00003 0.00002 -3.06594 D38 -1.02314 -0.00000 0.00033 -0.00019 0.00014 -1.02300 D39 -3.12575 0.00000 0.00024 -0.00003 0.00021 -3.12554 D40 1.11872 -0.00000 0.00019 -0.00008 0.00011 1.11882 D41 -3.07553 -0.00000 0.00024 -0.00010 0.00014 -3.07539 D42 1.10505 0.00000 0.00016 0.00006 0.00021 1.10526 D43 -0.93367 -0.00000 0.00010 0.00001 0.00011 -0.93356 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.004546 0.001800 NO RMS Displacement 0.000710 0.001200 YES Predicted change in Energy=-1.604251D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012965 -0.012238 0.006080 2 6 0 -0.106456 0.002631 1.551275 3 6 0 1.106574 -0.001852 2.208368 4 6 0 2.495561 -0.042098 1.639977 5 6 0 2.480264 0.300294 0.139959 6 6 0 1.342916 -0.439377 -0.568562 7 1 0 1.478958 -1.522100 -0.428952 8 1 0 1.376209 -0.257795 -1.651777 9 1 0 2.335600 1.382911 0.014670 10 1 0 3.451728 0.052909 -0.308313 11 1 0 3.156026 0.668242 2.162885 12 1 0 2.972411 -1.032467 1.776351 13 17 0 1.070065 -0.050880 4.029444 14 8 0 -1.279422 0.040342 2.052092 15 1 0 -0.274356 0.993109 -0.361089 16 1 0 -0.812081 -0.676526 -0.349775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548092 0.000000 3 C 2.470537 1.379577 0.000000 4 C 2.993863 2.603912 1.501324 0.000000 5 C 2.516305 2.961677 2.501326 1.538674 0.000000 6 C 1.533322 2.605716 2.821103 2.522709 1.530579 7 H 2.166741 2.959668 3.066803 2.739408 2.155781 8 H 2.176831 3.539160 3.878006 3.483550 2.177320 9 H 2.731717 3.198431 2.870607 2.167454 1.099402 10 H 3.479539 4.015130 3.440412 2.172353 1.098131 11 H 3.893247 3.385394 2.156699 1.101921 2.164317 12 H 3.617623 3.255995 2.174892 1.107617 2.167080 13 Cl 4.166762 2.743791 1.822102 2.782386 4.152117 14 O 2.406833 1.275967 2.391481 3.798307 4.225999 15 H 1.101754 2.160179 3.082049 3.570484 2.884263 16 H 1.098407 2.138493 3.268107 3.911791 3.468941 6 7 8 9 10 6 C 0.000000 7 H 1.100130 0.000000 8 H 1.098834 1.761909 0.000000 9 H 2.155531 3.061000 2.527726 0.000000 10 H 2.181092 2.527257 2.491829 1.766059 0.000000 11 H 3.460490 3.785205 4.310098 2.408044 2.563766 12 H 2.916439 2.708044 3.860057 3.056647 2.398668 13 Cl 4.622449 4.712640 5.693225 4.446993 4.949670 14 O 3.738264 4.025601 4.567265 4.361419 5.287292 15 H 2.170399 3.066756 2.440287 2.665523 3.843237 16 H 2.179019 2.443383 2.580534 3.779154 4.325953 11 12 13 14 15 11 H 0.000000 12 H 1.753720 0.000000 13 Cl 2.890055 3.107871 0.000000 14 O 4.481042 4.393750 3.072187 0.000000 15 H 4.271242 4.383275 4.708945 2.782332 0.000000 16 H 4.885462 4.355397 4.807439 2.549760 1.754126 16 16 H 0.000000 Stoichiometry C6H8ClO(1-) Framework group C1[X(C6H8ClO)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.507083 1.199675 -0.056357 2 6 0 0.034813 1.061525 -0.048760 3 6 0 0.503341 -0.235695 -0.018180 4 6 0 -0.266515 -1.523642 0.031684 5 6 0 -1.742791 -1.290152 -0.333844 6 6 0 -2.283282 -0.048672 0.379789 7 1 0 -2.179844 -0.187373 1.466227 8 1 0 -3.356838 0.077110 0.182071 9 1 0 -1.830784 -1.145059 -1.420072 10 1 0 -2.334289 -2.180020 -0.080555 11 1 0 0.161263 -2.265505 -0.661768 12 1 0 -0.215935 -2.000238 1.030240 13 17 0 2.308654 -0.470330 0.058285 14 8 0 0.705578 2.146004 -0.094273 15 1 0 -1.817819 1.497421 -1.070582 16 1 0 -1.748390 2.053011 0.591784 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6170439 1.3849894 0.9416868 Standard basis: 6-31G(d) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 280 primitive gaussians, 140 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 431.9067059075 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.507083 1.199675 -0.056357 2 C 2 1.9255 1.100 0.034813 1.061525 -0.048760 3 C 3 1.9255 1.100 0.503341 -0.235695 -0.018180 4 C 4 1.9255 1.100 -0.266515 -1.523642 0.031684 5 C 5 1.9255 1.100 -1.742791 -1.290152 -0.333844 6 C 6 1.9255 1.100 -2.283282 -0.048672 0.379789 7 H 7 1.4430 1.100 -2.179844 -0.187373 1.466227 8 H 8 1.4430 1.100 -3.356838 0.077110 0.182071 9 H 9 1.4430 1.100 -1.830784 -1.145059 -1.420072 10 H 10 1.4430 1.100 -2.334289 -2.180020 -0.080555 11 H 11 1.4430 1.100 0.161263 -2.265505 -0.661768 12 H 12 1.4430 1.100 -0.215935 -2.000238 1.030240 13 Cl 13 1.9735 1.100 2.308654 -0.470330 0.058285 14 O 14 1.7500 1.100 0.705578 2.146004 -0.094273 15 H 15 1.4430 1.100 -1.817819 1.497421 -1.070582 16 H 16 1.4430 1.100 -1.748390 2.053011 0.591784 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 2.19D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-13362/556926/Gau-23900.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000064 0.000010 -0.000027 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5443227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1327. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1325 628. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1345. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 1151 1018. Error on total polarization charges = 0.01024 SCF Done: E(RB3LYP) = -768.978034330 A.U. after 7 cycles NFock= 7 Conv=0.79D-08 -V/T= 2.0057 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000075066 -0.000010394 -0.000040089 2 6 -0.000026502 0.000073704 0.000026256 3 6 0.000011645 -0.000063555 0.000056904 4 6 -0.000084546 0.000003689 -0.000026543 5 6 0.000010488 -0.000022004 0.000016991 6 6 -0.000019030 0.000033790 0.000019100 7 1 -0.000006727 0.000002119 -0.000016012 8 1 0.000003271 0.000015592 -0.000006688 9 1 0.000023075 0.000003937 0.000011763 10 1 0.000007354 -0.000009142 0.000010874 11 1 0.000016500 -0.000033579 0.000024621 12 1 0.000008662 -0.000036475 0.000003468 13 17 -0.000008911 -0.000021187 -0.000047937 14 8 0.000010928 0.000002004 -0.000013188 15 1 -0.000000809 0.000029326 0.000006726 16 1 -0.000020462 0.000032173 -0.000026244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084546 RMS 0.000030051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047113 RMS 0.000010065 Search for a local minimum. Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 DE= 2.24D-07 DEPred=-1.60D-07 R=-1.40D+00 Trust test=-1.40D+00 RLast= 7.82D-03 DXMaxT set to 2.68D-01 ITU= -1 0 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00297 0.00555 0.00674 0.01484 0.02600 Eigenvalues --- 0.02831 0.03692 0.04361 0.04388 0.04908 Eigenvalues --- 0.05307 0.05735 0.06330 0.07412 0.07964 Eigenvalues --- 0.08082 0.09209 0.09605 0.09928 0.11594 Eigenvalues --- 0.12156 0.13260 0.18628 0.19215 0.24895 Eigenvalues --- 0.26107 0.27700 0.28118 0.28556 0.29159 Eigenvalues --- 0.30932 0.31819 0.31921 0.31952 0.31996 Eigenvalues --- 0.32100 0.32130 0.32204 0.32402 0.36797 Eigenvalues --- 0.51261 0.72505 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 RFO step: Lambda=-9.90192674D-08. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 6 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.44294 0.00000 0.55706 0.00000 0.00000 En-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00035258 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92547 0.00003 0.00037 -0.00032 0.00006 2.92553 R2 2.89756 -0.00003 -0.00034 0.00027 -0.00007 2.89749 R3 2.08201 0.00000 0.00006 -0.00003 0.00003 2.08204 R4 2.07569 0.00002 0.00007 -0.00002 0.00005 2.07574 R5 2.60702 -0.00000 -0.00009 0.00010 0.00001 2.60703 R6 2.41123 -0.00002 -0.00005 0.00003 -0.00002 2.41120 R7 2.83709 -0.00002 -0.00028 0.00024 -0.00003 2.83706 R8 3.44327 -0.00005 -0.00010 -0.00019 -0.00028 3.44299 R9 2.90767 -0.00001 -0.00003 -0.00002 -0.00005 2.90762 R10 2.08233 0.00001 0.00013 -0.00010 0.00003 2.08236 R11 2.09309 0.00002 0.00020 -0.00014 0.00006 2.09315 R12 2.89238 -0.00001 -0.00000 -0.00003 -0.00004 2.89234 R13 2.07757 0.00001 0.00006 -0.00003 0.00003 2.07760 R14 2.07517 0.00000 0.00001 -0.00002 -0.00000 2.07516 R15 2.07894 0.00001 0.00007 -0.00005 0.00002 2.07897 R16 2.07650 0.00000 0.00008 -0.00009 -0.00001 2.07649 A1 2.01545 0.00001 -0.00022 0.00034 0.00012 2.01557 A2 1.88551 -0.00001 -0.00008 -0.00004 -0.00012 1.88539 A3 1.86005 -0.00000 0.00007 -0.00006 0.00001 1.86007 A4 1.91675 0.00001 0.00006 0.00004 0.00010 1.91685 A5 1.93205 0.00000 0.00027 -0.00026 0.00001 1.93206 A6 1.84552 -0.00001 -0.00011 -0.00005 -0.00016 1.84536 A7 2.00675 -0.00001 -0.00015 0.00015 -0.00000 2.00675 A8 2.03484 0.00001 0.00024 -0.00025 -0.00001 2.03483 A9 2.24138 0.00000 -0.00009 0.00012 0.00003 2.24141 A10 2.25654 -0.00001 -0.00008 0.00001 -0.00007 2.25646 A11 2.04711 0.00001 -0.00006 0.00018 0.00013 2.04723 A12 1.97817 -0.00000 -0.00001 0.00004 0.00004 1.97821 A13 1.93255 0.00002 0.00029 -0.00014 0.00015 1.93270 A14 1.93648 -0.00001 0.00018 -0.00022 -0.00005 1.93644 A15 1.95591 0.00000 -0.00001 0.00008 0.00007 1.95597 A16 1.90195 -0.00000 0.00005 -0.00007 -0.00002 1.90193 A17 1.89999 -0.00001 -0.00017 0.00016 -0.00001 1.89998 A18 1.83375 -0.00001 -0.00038 0.00022 -0.00016 1.83358 A19 1.92957 -0.00001 -0.00005 -0.00003 -0.00009 1.92949 A20 1.90872 0.00000 0.00016 -0.00009 0.00007 1.90880 A21 1.91669 0.00000 -0.00007 0.00006 -0.00001 1.91668 A22 1.90218 0.00000 0.00007 -0.00005 0.00003 1.90221 A23 1.93857 0.00000 0.00000 0.00004 0.00005 1.93861 A24 1.86683 -0.00000 -0.00010 0.00006 -0.00005 1.86678 A25 1.92728 -0.00000 0.00009 -0.00013 -0.00004 1.92725 A26 1.91341 0.00000 -0.00003 0.00009 0.00006 1.91348 A27 1.92858 -0.00000 0.00007 -0.00011 -0.00004 1.92854 A28 1.90179 0.00000 -0.00007 0.00007 -0.00001 1.90178 A29 1.93260 0.00000 0.00009 -0.00003 0.00006 1.93266 A30 1.85875 -0.00000 -0.00016 0.00012 -0.00004 1.85871 D1 0.30084 -0.00001 0.00277 -0.00408 -0.00131 0.29953 D2 -2.86094 0.00001 0.00252 -0.00325 -0.00074 -2.86167 D3 -1.85247 -0.00002 0.00290 -0.00434 -0.00144 -1.85391 D4 1.26893 -0.00000 0.00265 -0.00351 -0.00086 1.26807 D5 2.45435 -0.00000 0.00302 -0.00423 -0.00121 2.45314 D6 -0.70743 0.00001 0.00277 -0.00340 -0.00063 -0.70806 D7 -0.82843 0.00000 -0.00119 0.00154 0.00036 -0.82808 D8 1.26713 0.00000 -0.00124 0.00160 0.00037 1.26750 D9 -2.97260 -0.00000 -0.00141 0.00174 0.00033 -2.97227 D10 1.30832 -0.00000 -0.00140 0.00177 0.00037 1.30869 D11 -2.87930 -0.00000 -0.00145 0.00183 0.00038 -2.87892 D12 -0.83585 -0.00000 -0.00162 0.00197 0.00034 -0.83550 D13 -2.94350 -0.00000 -0.00133 0.00158 0.00024 -2.94326 D14 -0.84794 -0.00000 -0.00139 0.00164 0.00025 -0.84768 D15 1.19551 -0.00001 -0.00156 0.00177 0.00022 1.19573 D16 -0.01987 0.00002 -0.00337 0.00536 0.00199 -0.01788 D17 -3.10088 0.00001 -0.00027 0.00019 -0.00008 -3.10096 D18 -3.13842 -0.00000 -0.00308 0.00442 0.00133 -3.13709 D19 0.06376 -0.00001 0.00001 -0.00075 -0.00074 0.06302 D20 0.26852 -0.00001 0.00194 -0.00335 -0.00141 0.26711 D21 2.38282 -0.00000 0.00233 -0.00369 -0.00136 2.38146 D22 -1.85659 -0.00001 0.00196 -0.00351 -0.00155 -1.85814 D23 -2.93172 0.00000 -0.00106 0.00165 0.00060 -2.93112 D24 -0.81741 0.00001 -0.00067 0.00132 0.00064 -0.81677 D25 1.22636 -0.00000 -0.00104 0.00149 0.00045 1.22682 D26 -0.77841 -0.00000 0.00016 0.00004 0.00020 -0.77821 D27 1.31609 -0.00000 0.00032 -0.00009 0.00023 1.31632 D28 -2.92357 -0.00000 0.00025 -0.00004 0.00021 -2.92336 D29 -2.91301 -0.00001 -0.00029 0.00046 0.00017 -2.91283 D30 -0.81851 -0.00000 -0.00013 0.00033 0.00020 -0.81831 D31 1.22502 -0.00001 -0.00020 0.00038 0.00018 1.22520 D32 1.37922 0.00001 0.00022 0.00016 0.00038 1.37960 D33 -2.80947 0.00001 0.00038 0.00002 0.00040 -2.80907 D34 -0.76595 0.00001 0.00031 0.00008 0.00039 -0.76556 D35 1.07542 -0.00000 -0.00037 0.00051 0.00014 1.07555 D36 -1.02712 -0.00000 -0.00035 0.00043 0.00009 -1.02704 D37 -3.06594 -0.00000 -0.00016 0.00026 0.00010 -3.06584 D38 -1.02300 -0.00000 -0.00059 0.00067 0.00008 -1.02292 D39 -3.12554 -0.00000 -0.00056 0.00059 0.00003 -3.12551 D40 1.11882 -0.00000 -0.00038 0.00042 0.00005 1.11887 D41 -3.07539 -0.00000 -0.00050 0.00060 0.00010 -3.07529 D42 1.10526 -0.00000 -0.00048 0.00053 0.00005 1.10530 D43 -0.93356 -0.00000 -0.00030 0.00035 0.00006 -0.93350 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002171 0.001800 NO RMS Displacement 0.000353 0.001200 YES Predicted change in Energy=-3.918882D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012918 -0.012359 0.006070 2 6 0 -0.106452 0.003007 1.551288 3 6 0 1.106555 -0.002659 2.208428 4 6 0 2.495501 -0.042282 1.639940 5 6 0 2.480206 0.300363 0.140008 6 6 0 1.342964 -0.439387 -0.568558 7 1 0 1.479135 -1.522112 -0.429006 8 1 0 1.376195 -0.257790 -1.651770 9 1 0 2.335423 1.382992 0.014823 10 1 0 3.451719 0.053183 -0.308267 11 1 0 3.155725 0.668189 2.163012 12 1 0 2.972852 -1.032461 1.776191 13 17 0 1.070162 -0.051050 4.029374 14 8 0 -1.279408 0.041491 2.052038 15 1 0 -0.274650 0.992831 -0.361329 16 1 0 -0.811976 -0.676852 -0.349610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548122 0.000000 3 C 2.470565 1.379583 0.000000 4 C 2.993759 2.603856 1.501306 0.000000 5 C 2.516227 2.961575 2.501419 1.538648 0.000000 6 C 1.533285 2.605813 2.821040 2.522597 1.530560 7 H 2.166764 2.960006 3.066531 2.739240 2.155768 8 H 2.176765 3.539185 3.878005 3.483481 2.177347 9 H 2.731627 3.198099 2.870896 2.167496 1.099417 10 H 3.479484 4.015101 3.440445 2.172321 1.098128 11 H 3.893051 3.385037 2.156664 1.101939 2.164294 12 H 3.617838 3.256514 2.174945 1.107647 2.167075 13 Cl 4.166717 2.743766 1.821953 2.782276 4.151974 14 O 2.406840 1.275954 2.391491 3.798260 4.225822 15 H 1.101768 2.160126 3.082592 3.570753 2.884455 16 H 1.098432 2.138547 3.267852 3.911572 3.468881 6 7 8 9 10 6 C 0.000000 7 H 1.100142 0.000000 8 H 1.098831 1.761891 0.000000 9 H 2.155545 3.061020 2.527808 0.000000 10 H 2.181106 2.527295 2.491887 1.766039 0.000000 11 H 3.460390 3.785094 4.310072 2.408019 2.563799 12 H 2.916525 2.708106 3.860096 3.056655 2.398520 13 Cl 4.622359 4.712583 5.693135 4.446795 4.949526 14 O 3.738395 4.026163 4.567274 4.360834 5.287224 15 H 2.170453 3.066803 2.440201 2.665745 3.843381 16 H 2.179012 2.443350 2.580567 3.779139 4.325939 11 12 13 14 15 11 H 0.000000 12 H 1.753649 0.000000 13 Cl 2.889669 3.108091 0.000000 14 O 4.480567 4.394449 3.072280 0.000000 15 H 4.271436 4.383727 4.709191 2.781892 0.000000 16 H 4.885188 4.355503 4.807242 2.549984 1.754052 16 16 H 0.000000 Stoichiometry C6H8ClO(1-) Framework group C1[X(C6H8ClO)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.507132 1.199603 -0.055878 2 6 0 0.034806 1.061546 -0.048822 3 6 0 0.503420 -0.235629 -0.017410 4 6 0 -0.266464 -1.523575 0.031488 5 6 0 -1.742664 -1.290065 -0.334224 6 6 0 -2.283263 -0.048895 0.379824 7 1 0 -2.179890 -0.188003 1.466229 8 1 0 -3.356812 0.076955 0.182129 9 1 0 -1.830547 -1.144583 -1.420423 10 1 0 -2.334131 -2.180076 -0.081374 11 1 0 0.161541 -2.265022 -0.662297 12 1 0 -0.216054 -2.000916 1.029729 13 17 0 2.308606 -0.470315 0.058346 14 8 0 0.705467 2.146054 -0.094822 15 1 0 -1.818063 1.497984 -1.069873 16 1 0 -1.748308 2.052676 0.592700 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6170305 1.3850288 0.9417194 Standard basis: 6-31G(d) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 280 primitive gaussians, 140 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 431.9115158258 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.507132 1.199603 -0.055878 2 C 2 1.9255 1.100 0.034806 1.061546 -0.048822 3 C 3 1.9255 1.100 0.503420 -0.235629 -0.017410 4 C 4 1.9255 1.100 -0.266464 -1.523575 0.031488 5 C 5 1.9255 1.100 -1.742664 -1.290065 -0.334224 6 C 6 1.9255 1.100 -2.283263 -0.048895 0.379824 7 H 7 1.4430 1.100 -2.179890 -0.188003 1.466229 8 H 8 1.4430 1.100 -3.356812 0.076955 0.182129 9 H 9 1.4430 1.100 -1.830547 -1.144583 -1.420423 10 H 10 1.4430 1.100 -2.334131 -2.180076 -0.081374 11 H 11 1.4430 1.100 0.161541 -2.265022 -0.662297 12 H 12 1.4430 1.100 -0.216054 -2.000916 1.029729 13 Cl 13 1.9735 1.100 2.308606 -0.470315 0.058346 14 O 14 1.7500 1.100 0.705467 2.146054 -0.094822 15 H 15 1.4430 1.100 -1.818063 1.497984 -1.069873 16 H 16 1.4430 1.100 -1.748308 2.052676 0.592700 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 2.19D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-13362/556926/Gau-23900.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000037 0.000003 -0.000016 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5451312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1338. Iteration 1 A*A^-1 deviation from orthogonality is 1.20D-15 for 1120 618. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1338. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1024 360. Error on total polarization charges = 0.01024 SCF Done: E(RB3LYP) = -768.978034185 A.U. after 7 cycles NFock= 7 Conv=0.59D-08 -V/T= 2.0057 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029294 0.000007185 -0.000026997 2 6 -0.000002369 0.000020102 0.000013114 3 6 -0.000001037 -0.000023751 0.000011574 4 6 -0.000033985 -0.000007798 0.000000398 5 6 0.000010696 -0.000015532 0.000011022 6 6 -0.000013660 0.000024740 0.000003937 7 1 -0.000010567 0.000010261 -0.000013093 8 1 0.000007457 0.000018041 -0.000009163 9 1 0.000019015 -0.000004941 0.000017093 10 1 0.000007421 -0.000012243 0.000008945 11 1 0.000010633 -0.000031819 0.000020169 12 1 -0.000009660 -0.000029106 -0.000002368 13 17 -0.000015197 -0.000027141 -0.000016666 14 8 -0.000002362 0.000012756 -0.000006471 15 1 0.000014302 0.000026287 0.000005979 16 1 -0.000009981 0.000032961 -0.000017471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033985 RMS 0.000016832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019130 RMS 0.000004077 Search for a local minimum. Step number 11 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 DE= 1.45D-07 DEPred=-3.92D-08 R=-3.70D+00 Trust test=-3.70D+00 RLast= 4.74D-03 DXMaxT set to 1.34D-01 ITU= -1 -1 0 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00311 0.00534 0.00634 0.01462 0.02586 Eigenvalues --- 0.02797 0.03667 0.04340 0.04409 0.04919 Eigenvalues --- 0.05180 0.05716 0.05941 0.07398 0.07963 Eigenvalues --- 0.08090 0.09274 0.09596 0.09930 0.11292 Eigenvalues --- 0.12144 0.12800 0.18564 0.18806 0.24342 Eigenvalues --- 0.25370 0.27658 0.28050 0.28250 0.28643 Eigenvalues --- 0.30989 0.31502 0.31910 0.31936 0.31975 Eigenvalues --- 0.32030 0.32187 0.32229 0.32307 0.34721 Eigenvalues --- 0.51616 0.72373 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 RFO step: Lambda=-6.16550754D-09. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 7 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.346D-05 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.12487 0.00000 0.87513 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00091394 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92553 0.00002 0.00014 0.00000 0.00014 2.92566 R2 2.89749 -0.00001 -0.00008 0.00000 -0.00008 2.89741 R3 2.08204 -0.00000 0.00002 0.00000 0.00002 2.08206 R4 2.07574 0.00001 -0.00004 0.00000 -0.00004 2.07570 R5 2.60703 -0.00001 -0.00001 0.00000 -0.00001 2.60703 R6 2.41120 -0.00000 -0.00001 0.00000 -0.00001 2.41120 R7 2.83706 -0.00001 -0.00008 0.00000 -0.00008 2.83697 R8 3.44299 -0.00002 0.00023 0.00000 0.00023 3.44322 R9 2.90762 -0.00000 0.00001 0.00000 0.00001 2.90763 R10 2.08236 0.00001 -0.00000 0.00000 -0.00000 2.08236 R11 2.09315 0.00000 0.00003 0.00000 0.00003 2.09318 R12 2.89234 0.00000 0.00001 0.00000 0.00001 2.89235 R13 2.07760 -0.00000 0.00000 0.00000 0.00000 2.07760 R14 2.07516 0.00000 0.00002 0.00000 0.00002 2.07518 R15 2.07897 -0.00000 0.00003 0.00000 0.00003 2.07900 R16 2.07649 0.00001 0.00002 0.00000 0.00002 2.07651 A1 2.01557 0.00000 -0.00030 0.00000 -0.00030 2.01527 A2 1.88539 -0.00000 0.00016 0.00000 0.00016 1.88555 A3 1.86007 -0.00000 -0.00003 0.00000 -0.00003 1.86004 A4 1.91685 0.00000 -0.00004 0.00000 -0.00004 1.91681 A5 1.93206 0.00000 0.00011 0.00000 0.00011 1.93216 A6 1.84536 -0.00000 0.00015 0.00000 0.00015 1.84551 A7 2.00675 -0.00000 -0.00011 0.00000 -0.00011 2.00664 A8 2.03483 0.00001 0.00012 0.00000 0.00012 2.03494 A9 2.24141 -0.00000 -0.00003 0.00000 -0.00003 2.24138 A10 2.25646 -0.00000 0.00004 0.00000 0.00004 2.25650 A11 2.04723 -0.00000 -0.00017 0.00000 -0.00017 2.04706 A12 1.97821 0.00000 -0.00006 0.00000 -0.00006 1.97815 A13 1.93270 0.00001 -0.00004 0.00000 -0.00004 1.93266 A14 1.93644 -0.00000 0.00010 0.00000 0.00010 1.93654 A15 1.95597 -0.00000 -0.00001 0.00000 -0.00001 1.95596 A16 1.90193 0.00000 -0.00003 0.00000 -0.00003 1.90190 A17 1.89998 -0.00000 -0.00003 0.00000 -0.00003 1.89995 A18 1.83358 -0.00000 0.00001 0.00000 0.00001 1.83360 A19 1.92949 -0.00000 0.00001 0.00000 0.00001 1.92950 A20 1.90880 -0.00000 0.00001 0.00000 0.00001 1.90880 A21 1.91668 0.00000 -0.00001 0.00000 -0.00001 1.91666 A22 1.90221 -0.00000 0.00001 0.00000 0.00001 1.90222 A23 1.93861 0.00000 -0.00004 0.00000 -0.00004 1.93857 A24 1.86678 -0.00000 0.00002 0.00000 0.00002 1.86680 A25 1.92725 -0.00000 0.00005 0.00000 0.00005 1.92729 A26 1.91348 -0.00000 -0.00001 0.00000 -0.00001 1.91347 A27 1.92854 0.00000 0.00008 0.00000 0.00008 1.92862 A28 1.90178 -0.00000 0.00000 0.00000 0.00000 1.90179 A29 1.93266 0.00000 -0.00011 0.00000 -0.00011 1.93255 A30 1.85871 -0.00000 -0.00001 0.00000 -0.00001 1.85869 D1 0.29953 -0.00000 0.00314 0.00000 0.00314 0.30268 D2 -2.86167 0.00000 0.00227 0.00000 0.00227 -2.85940 D3 -1.85391 -0.00000 0.00329 0.00000 0.00329 -1.85062 D4 1.26807 0.00000 0.00242 0.00000 0.00242 1.27049 D5 2.45314 0.00000 0.00306 0.00000 0.00306 2.45620 D6 -0.70806 0.00000 0.00219 0.00000 0.00219 -0.70588 D7 -0.82808 0.00000 -0.00125 0.00000 -0.00125 -0.82932 D8 1.26750 0.00000 -0.00122 0.00000 -0.00122 1.26628 D9 -2.97227 -0.00000 -0.00120 0.00000 -0.00120 -2.97347 D10 1.30869 0.00000 -0.00129 0.00000 -0.00129 1.30740 D11 -2.87892 -0.00000 -0.00126 0.00000 -0.00126 -2.88018 D12 -0.83550 -0.00000 -0.00124 0.00000 -0.00124 -0.83674 D13 -2.94326 0.00000 -0.00107 0.00000 -0.00107 -2.94433 D14 -0.84768 -0.00000 -0.00104 0.00000 -0.00104 -0.84873 D15 1.19573 -0.00000 -0.00102 0.00000 -0.00102 1.19471 D16 -0.01788 0.00000 -0.00421 0.00000 -0.00421 -0.02209 D17 -3.10096 0.00000 -0.00009 0.00000 -0.00009 -3.10105 D18 -3.13709 0.00000 -0.00322 0.00000 -0.00322 -3.14031 D19 0.06302 -0.00000 0.00090 0.00000 0.00090 0.06392 D20 0.26711 -0.00000 0.00276 0.00000 0.00276 0.26987 D21 2.38146 0.00000 0.00276 0.00000 0.00276 2.38422 D22 -1.85814 -0.00000 0.00284 0.00000 0.00284 -1.85531 D23 -2.93112 -0.00000 -0.00123 0.00000 -0.00123 -2.93235 D24 -0.81677 0.00000 -0.00123 0.00000 -0.00123 -0.81800 D25 1.22682 0.00000 -0.00115 0.00000 -0.00115 1.22566 D26 -0.77821 0.00000 -0.00027 0.00000 -0.00027 -0.77847 D27 1.31632 0.00000 -0.00024 0.00000 -0.00024 1.31608 D28 -2.92336 0.00000 -0.00021 0.00000 -0.00021 -2.92357 D29 -2.91283 -0.00000 -0.00034 0.00000 -0.00034 -2.91317 D30 -0.81831 -0.00000 -0.00031 0.00000 -0.00031 -0.81862 D31 1.22520 -0.00000 -0.00029 0.00000 -0.00029 1.22491 D32 1.37960 0.00000 -0.00033 0.00000 -0.00033 1.37927 D33 -2.80907 0.00000 -0.00030 0.00000 -0.00030 -2.80936 D34 -0.76556 0.00000 -0.00027 0.00000 -0.00027 -0.76583 D35 1.07555 -0.00000 -0.00017 0.00000 -0.00017 1.07539 D36 -1.02704 -0.00000 -0.00019 0.00000 -0.00019 -1.02722 D37 -3.06584 -0.00000 -0.00011 0.00000 -0.00011 -3.06595 D38 -1.02292 -0.00000 -0.00019 0.00000 -0.00019 -1.02311 D39 -3.12551 -0.00000 -0.00021 0.00000 -0.00021 -3.12572 D40 1.11887 0.00000 -0.00013 0.00000 -0.00013 1.11874 D41 -3.07529 -0.00000 -0.00021 0.00000 -0.00021 -3.07550 D42 1.10530 0.00000 -0.00023 0.00000 -0.00023 1.10508 D43 -0.93350 0.00000 -0.00015 0.00000 -0.00015 -0.93365 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.005879 0.001800 NO RMS Displacement 0.000914 0.001200 YES Predicted change in Energy=-2.255137D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012912 -0.011924 0.006037 2 6 0 -0.106531 0.002113 1.551334 3 6 0 1.106535 -0.001072 2.208371 4 6 0 2.495425 -0.041801 1.639942 5 6 0 2.480302 0.300210 0.139857 6 6 0 1.342829 -0.439437 -0.568452 7 1 0 1.478718 -1.522178 -0.428603 8 1 0 1.376205 -0.258146 -1.651720 9 1 0 2.335933 1.382840 0.014197 10 1 0 3.451738 0.052439 -0.308279 11 1 0 3.156162 0.668460 2.162648 12 1 0 2.972131 -1.032254 1.776569 13 17 0 1.070097 -0.050711 4.029403 14 8 0 -1.279502 0.038380 2.052206 15 1 0 -0.273744 0.993779 -0.360629 16 1 0 -0.812356 -0.675594 -0.350248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548194 0.000000 3 C 2.470538 1.379579 0.000000 4 C 2.993709 2.603835 1.501261 0.000000 5 C 2.516238 2.961897 2.501351 1.538654 0.000000 6 C 1.533245 2.605592 2.821125 2.522617 1.530564 7 H 2.166735 2.959161 3.066907 2.739359 2.155786 8 H 2.176794 3.539181 3.878030 3.483461 2.177279 9 H 2.731759 3.199191 2.870719 2.167506 1.099418 10 H 3.479474 4.015217 3.440402 2.172321 1.098137 11 H 3.893190 3.385689 2.156695 1.101937 2.164273 12 H 3.617505 3.255581 2.174911 1.107662 2.167068 13 Cl 4.166760 2.743733 1.822073 2.782294 4.152155 14 O 2.406987 1.275950 2.391468 3.798219 4.226317 15 H 1.101779 2.160316 3.081341 3.569735 2.883799 16 H 1.098411 2.138572 3.268586 3.912028 3.469005 6 7 8 9 10 6 C 0.000000 7 H 1.100159 0.000000 8 H 1.098840 1.761902 0.000000 9 H 2.155558 3.061048 2.527686 0.000000 10 H 2.181084 2.527192 2.491814 1.766063 0.000000 11 H 3.460423 3.785142 4.310018 2.408102 2.563655 12 H 2.916365 2.707968 3.859973 3.056695 2.398577 13 Cl 4.622312 4.712325 5.693145 4.447391 4.949579 14 O 3.738018 4.024616 4.567250 4.362616 5.287411 15 H 2.170394 3.066885 2.440608 2.665010 3.842926 16 H 2.179038 2.443740 2.580289 3.779113 4.326002 11 12 13 14 15 11 H 0.000000 12 H 1.753669 0.000000 13 Cl 2.890268 3.107479 0.000000 14 O 4.481553 4.393019 3.072111 0.000000 15 H 4.270483 4.382709 4.708424 2.783183 0.000000 16 H 4.885721 4.355789 4.807853 2.549464 1.754143 16 16 H 0.000000 Stoichiometry C6H8ClO(1-) Framework group C1[X(C6H8ClO)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.507096 1.199629 -0.057224 2 6 0 0.034906 1.061558 -0.048786 3 6 0 0.503349 -0.235713 -0.018985 4 6 0 -0.266576 -1.523505 0.031912 5 6 0 -1.742953 -1.290274 -0.333286 6 6 0 -2.283154 -0.048392 0.379831 7 1 0 -2.179429 -0.186535 1.466343 8 1 0 -3.356781 0.077273 0.182386 9 1 0 -1.831385 -1.145860 -1.419584 10 1 0 -2.334337 -2.180005 -0.079225 11 1 0 0.160917 -2.265904 -0.661169 12 1 0 -0.215710 -1.999587 1.030748 13 17 0 2.308595 -0.470428 0.058132 14 8 0 0.705738 2.146016 -0.093319 15 1 0 -1.817435 1.496336 -1.071902 16 1 0 -1.748722 2.053617 0.589944 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6170983 1.3850324 0.9416927 Standard basis: 6-31G(d) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 280 primitive gaussians, 140 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 431.9101293189 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.507096 1.199629 -0.057224 2 C 2 1.9255 1.100 0.034906 1.061558 -0.048786 3 C 3 1.9255 1.100 0.503349 -0.235713 -0.018985 4 C 4 1.9255 1.100 -0.266576 -1.523505 0.031912 5 C 5 1.9255 1.100 -1.742953 -1.290274 -0.333286 6 C 6 1.9255 1.100 -2.283154 -0.048392 0.379831 7 H 7 1.4430 1.100 -2.179429 -0.186535 1.466343 8 H 8 1.4430 1.100 -3.356781 0.077273 0.182386 9 H 9 1.4430 1.100 -1.831385 -1.145860 -1.419584 10 H 10 1.4430 1.100 -2.334337 -2.180005 -0.079225 11 H 11 1.4430 1.100 0.160917 -2.265904 -0.661169 12 H 12 1.4430 1.100 -0.215710 -1.999587 1.030748 13 Cl 13 1.9735 1.100 2.308595 -0.470428 0.058132 14 O 14 1.7500 1.100 0.705738 2.146016 -0.093319 15 H 15 1.4430 1.100 -1.817435 1.496336 -1.071902 16 H 16 1.4430 1.100 -1.748722 2.053617 0.589944 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 2.20D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-13362/556926/Gau-23900.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000088 -0.000011 0.000038 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5419008. Iteration 1 A*A^-1 deviation from unit magnitude is 5.22D-15 for 1337. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 828 208. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 1337. Iteration 1 A^-1*A deviation from orthogonality is 1.29D-15 for 1148 1015. Error on total polarization charges = 0.01024 SCF Done: E(RB3LYP) = -768.978034536 A.U. after 7 cycles NFock= 7 Conv=0.94D-08 -V/T= 2.0057 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026858 -0.000005931 0.000008589 2 6 -0.000021099 0.000073080 -0.000012949 3 6 -0.000010421 -0.000089661 0.000058908 4 6 -0.000014184 0.000018786 -0.000011670 5 6 0.000011871 -0.000021799 0.000014469 6 6 0.000004072 0.000021357 -0.000021377 7 1 -0.000014988 0.000019049 -0.000013406 8 1 0.000000582 0.000017123 -0.000006901 9 1 0.000020009 -0.000006476 0.000016743 10 1 0.000003140 -0.000008323 0.000012072 11 1 0.000007655 -0.000032536 0.000024604 12 1 -0.000011784 -0.000024622 -0.000000765 13 17 -0.000008352 -0.000023784 -0.000035402 14 8 0.000007397 0.000020360 -0.000015547 15 1 0.000008644 0.000015585 0.000005703 16 1 -0.000009400 0.000027792 -0.000023073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089661 RMS 0.000024881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034529 RMS 0.000007509 Search for a local minimum. Step number 12 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 DE= -3.50D-07 DEPred=-2.26D-07 R= 1.55D+00 Trust test= 1.55D+00 RLast= 1.08D-02 DXMaxT set to 1.34D-01 ITU= 0 -1 -1 0 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00292 0.00518 0.00635 0.01436 0.02620 Eigenvalues --- 0.02812 0.03701 0.04307 0.04418 0.04912 Eigenvalues --- 0.05158 0.05665 0.05895 0.07406 0.07964 Eigenvalues --- 0.08109 0.09272 0.09557 0.09844 0.11370 Eigenvalues --- 0.12152 0.12778 0.18517 0.18724 0.23925 Eigenvalues --- 0.25196 0.27442 0.27785 0.28203 0.28627 Eigenvalues --- 0.30996 0.31166 0.31908 0.31940 0.31978 Eigenvalues --- 0.32030 0.32200 0.32301 0.32364 0.33992 Eigenvalues --- 0.50920 0.72415 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 RFO step: Lambda=-4.32575005D-07. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 8 DidBck=T Rises=F RFO-DIIS coefs: 0.21735 1.38778 -0.60512 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00091415 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92566 0.00000 -0.00007 0.00001 -0.00006 2.92560 R2 2.89741 -0.00001 0.00002 -0.00001 0.00001 2.89742 R3 2.08206 -0.00001 0.00000 -0.00002 -0.00002 2.08204 R4 2.07570 0.00001 0.00006 0.00000 0.00006 2.07576 R5 2.60703 0.00001 0.00001 -0.00002 -0.00000 2.60702 R6 2.41120 -0.00001 -0.00001 0.00001 0.00000 2.41120 R7 2.83697 0.00000 0.00005 0.00000 0.00005 2.83702 R8 3.44322 -0.00003 -0.00035 -0.00000 -0.00035 3.44287 R9 2.90763 0.00000 -0.00004 0.00002 -0.00002 2.90762 R10 2.08236 0.00001 0.00002 0.00002 0.00004 2.08240 R11 2.09318 -0.00000 0.00001 -0.00002 -0.00001 2.09317 R12 2.89235 0.00001 -0.00003 0.00003 0.00000 2.89235 R13 2.07760 -0.00000 0.00002 -0.00002 -0.00000 2.07759 R14 2.07518 -0.00000 -0.00002 0.00000 -0.00001 2.07517 R15 2.07900 -0.00001 -0.00001 -0.00002 -0.00004 2.07896 R16 2.07651 0.00000 -0.00002 0.00002 0.00001 2.07651 A1 2.01527 0.00001 0.00031 0.00001 0.00032 2.01560 A2 1.88555 -0.00001 -0.00020 -0.00002 -0.00022 1.88533 A3 1.86004 -0.00000 0.00003 0.00001 0.00004 1.86008 A4 1.91681 -0.00000 0.00010 -0.00004 0.00005 1.91686 A5 1.93216 -0.00000 -0.00008 0.00003 -0.00005 1.93211 A6 1.84551 -0.00000 -0.00021 0.00002 -0.00019 1.84532 A7 2.00664 0.00000 0.00008 0.00002 0.00010 2.00674 A8 2.03494 -0.00000 -0.00010 0.00001 -0.00009 2.03485 A9 2.24138 -0.00000 0.00004 -0.00002 0.00001 2.24140 A10 2.25650 -0.00001 -0.00007 0.00001 -0.00006 2.25644 A11 2.04706 0.00001 0.00021 -0.00003 0.00018 2.04725 A12 1.97815 -0.00000 0.00007 0.00001 0.00008 1.97823 A13 1.93266 0.00001 0.00012 0.00001 0.00013 1.93280 A14 1.93654 -0.00001 -0.00011 0.00004 -0.00007 1.93647 A15 1.95596 -0.00000 0.00005 -0.00005 -0.00000 1.95596 A16 1.90190 0.00001 0.00001 0.00005 0.00006 1.90196 A17 1.89995 -0.00001 0.00002 -0.00005 -0.00003 1.89992 A18 1.83360 -0.00000 -0.00011 0.00001 -0.00010 1.83349 A19 1.92950 0.00000 -0.00006 0.00006 -0.00000 1.92950 A20 1.90880 -0.00000 0.00004 -0.00004 -0.00001 1.90880 A21 1.91666 0.00000 0.00001 0.00001 0.00002 1.91668 A22 1.90222 0.00000 0.00001 -0.00003 -0.00003 1.90219 A23 1.93857 0.00000 0.00006 0.00000 0.00006 1.93863 A24 1.86680 -0.00000 -0.00005 0.00000 -0.00005 1.86676 A25 1.92729 -0.00001 -0.00006 0.00002 -0.00004 1.92725 A26 1.91347 -0.00000 0.00005 -0.00005 -0.00001 1.91346 A27 1.92862 0.00000 -0.00009 0.00004 -0.00005 1.92857 A28 1.90179 0.00000 -0.00001 -0.00003 -0.00003 1.90175 A29 1.93255 0.00001 0.00012 0.00003 0.00015 1.93270 A30 1.85869 -0.00000 -0.00001 -0.00001 -0.00002 1.85867 D1 0.30268 -0.00001 -0.00326 0.00000 -0.00325 0.29942 D2 -2.85940 -0.00000 -0.00223 -0.00005 -0.00228 -2.86168 D3 -1.85062 -0.00001 -0.00345 0.00007 -0.00338 -1.85400 D4 1.27049 -0.00000 -0.00242 0.00001 -0.00240 1.26808 D5 2.45620 -0.00001 -0.00312 0.00005 -0.00307 2.45313 D6 -0.70588 0.00000 -0.00210 -0.00000 -0.00210 -0.70797 D7 -0.82932 0.00001 0.00119 0.00006 0.00125 -0.82808 D8 1.26628 0.00000 0.00118 -0.00000 0.00117 1.26745 D9 -2.97347 0.00000 0.00114 -0.00002 0.00112 -2.97235 D10 1.30740 0.00001 0.00123 0.00000 0.00123 1.30864 D11 -2.88018 0.00000 0.00122 -0.00006 0.00116 -2.87902 D12 -0.83674 -0.00000 0.00118 -0.00007 0.00110 -0.83564 D13 -2.94433 0.00000 0.00098 0.00001 0.00100 -2.94333 D14 -0.84873 -0.00000 0.00097 -0.00004 0.00092 -0.84780 D15 1.19471 -0.00001 0.00093 -0.00006 0.00087 1.19558 D16 -0.02209 0.00002 0.00450 0.00003 0.00453 -0.01756 D17 -3.10105 0.00001 0.00002 0.00004 0.00007 -3.10098 D18 -3.14031 0.00001 0.00333 0.00009 0.00342 -3.13689 D19 0.06392 -0.00000 -0.00115 0.00011 -0.00104 0.06288 D20 0.26987 -0.00002 -0.00301 -0.00010 -0.00311 0.26676 D21 2.38422 -0.00001 -0.00298 -0.00001 -0.00299 2.38122 D22 -1.85531 -0.00001 -0.00316 -0.00001 -0.00317 -1.85847 D23 -2.93235 0.00000 0.00132 -0.00012 0.00121 -2.93114 D24 -0.81800 0.00001 0.00135 -0.00003 0.00133 -0.81667 D25 1.22566 0.00000 0.00118 -0.00002 0.00116 1.22682 D26 -0.77847 0.00000 0.00033 0.00013 0.00046 -0.77801 D27 1.31608 0.00000 0.00032 0.00010 0.00042 1.31650 D28 -2.92357 -0.00000 0.00029 0.00008 0.00037 -2.92320 D29 -2.91317 -0.00000 0.00037 0.00005 0.00042 -2.91275 D30 -0.81862 -0.00000 0.00036 0.00002 0.00038 -0.81824 D31 1.22491 -0.00000 0.00033 -0.00000 0.00033 1.22524 D32 1.37927 0.00000 0.00048 0.00004 0.00053 1.37980 D33 -2.80936 0.00000 0.00048 0.00001 0.00049 -2.80888 D34 -0.76583 -0.00000 0.00044 -0.00001 0.00044 -0.76539 D35 1.07539 -0.00000 0.00021 -0.00012 0.00010 1.07548 D36 -1.02722 0.00000 0.00020 -0.00005 0.00015 -1.02707 D37 -3.06595 -0.00000 0.00014 -0.00004 0.00011 -3.06584 D38 -1.02311 -0.00000 0.00020 -0.00008 0.00012 -1.02299 D39 -3.12572 0.00000 0.00019 -0.00001 0.00018 -3.12554 D40 1.11874 -0.00000 0.00013 0.00000 0.00014 1.11887 D41 -3.07550 -0.00000 0.00022 -0.00006 0.00016 -3.07534 D42 1.10508 0.00000 0.00020 0.00001 0.00022 1.10529 D43 -0.93365 -0.00000 0.00015 0.00002 0.00017 -0.93348 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.005927 0.001800 NO RMS Displacement 0.000914 0.001200 YES Predicted change in Energy=-2.162869D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012895 -0.012356 0.006056 2 6 0 -0.106455 0.003011 1.551311 3 6 0 1.106540 -0.002805 2.208456 4 6 0 2.495460 -0.042223 1.639943 5 6 0 2.480209 0.300342 0.139995 6 6 0 1.342946 -0.439388 -0.568567 7 1 0 1.479108 -1.522108 -0.428973 8 1 0 1.376176 -0.257869 -1.651804 9 1 0 2.335468 1.382968 0.014750 10 1 0 3.451731 0.053125 -0.308246 11 1 0 3.155650 0.668294 2.163036 12 1 0 2.972964 -1.032338 1.776207 13 17 0 1.070155 -0.051160 4.029338 14 8 0 -1.279404 0.041516 2.052070 15 1 0 -0.274597 0.992863 -0.361285 16 1 0 -0.812025 -0.676767 -0.349656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548161 0.000000 3 C 2.470585 1.379576 0.000000 4 C 2.993714 2.603817 1.501285 0.000000 5 C 2.516205 2.961595 2.501478 1.538645 0.000000 6 C 1.533249 2.605832 2.821054 2.522607 1.530564 7 H 2.166720 2.959987 3.066450 2.739241 2.155748 8 H 2.176763 3.539237 3.878063 3.483519 2.177392 9 H 2.731633 3.198170 2.871059 2.167492 1.099416 10 H 3.479470 4.015115 3.440470 2.172323 1.098131 11 H 3.893010 3.384988 2.156685 1.101959 2.164325 12 H 3.617893 3.256585 2.174929 1.107658 2.167034 13 Cl 4.166689 2.743713 1.821887 2.782226 4.151962 14 O 2.406890 1.275951 2.391475 3.798218 4.225838 15 H 1.101768 2.160116 3.082606 3.570648 2.884410 16 H 1.098444 2.138598 3.267882 3.911598 3.468905 6 7 8 9 10 6 C 0.000000 7 H 1.100141 0.000000 8 H 1.098843 1.761877 0.000000 9 H 2.155537 3.060998 2.527843 0.000000 10 H 2.181126 2.527286 2.491947 1.766027 0.000000 11 H 3.460421 3.785124 4.310141 2.408027 2.563851 12 H 2.916593 2.708191 3.860155 3.056606 2.398414 13 Cl 4.622322 4.712479 5.693132 4.446871 4.949486 14 O 3.738412 4.026150 4.567321 4.360903 5.287236 15 H 2.170427 3.066780 2.440250 2.665713 3.843363 16 H 2.179030 2.443396 2.580559 3.779155 4.325976 11 12 13 14 15 11 H 0.000000 12 H 1.753614 0.000000 13 Cl 2.889635 3.108052 0.000000 14 O 4.480499 4.394530 3.072231 0.000000 15 H 4.271315 4.383715 4.709130 2.781902 0.000000 16 H 4.885208 4.355670 4.807241 2.550031 1.754032 16 16 H 0.000000 Stoichiometry C6H8ClO(1-) Framework group C1[X(C6H8ClO)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.507131 1.199598 -0.055863 2 6 0 0.034846 1.061541 -0.048847 3 6 0 0.503448 -0.235629 -0.017308 4 6 0 -0.266470 -1.523538 0.031389 5 6 0 -1.742699 -1.290045 -0.334205 6 6 0 -2.283258 -0.048855 0.379848 7 1 0 -2.179818 -0.187974 1.466244 8 1 0 -3.356836 0.077018 0.182258 9 1 0 -1.830672 -1.144583 -1.420399 10 1 0 -2.334140 -2.180065 -0.081313 11 1 0 0.161535 -2.264955 -0.662460 12 1 0 -0.216052 -2.001045 1.029562 13 17 0 2.308568 -0.470339 0.058366 14 8 0 0.705529 2.146030 -0.094871 15 1 0 -1.818029 1.497953 -1.069875 16 1 0 -1.748300 2.052741 0.592646 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6170687 1.3850400 0.9417295 Standard basis: 6-31G(d) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 280 primitive gaussians, 140 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 431.9136846925 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.507131 1.199598 -0.055863 2 C 2 1.9255 1.100 0.034846 1.061541 -0.048847 3 C 3 1.9255 1.100 0.503448 -0.235629 -0.017308 4 C 4 1.9255 1.100 -0.266470 -1.523538 0.031389 5 C 5 1.9255 1.100 -1.742699 -1.290045 -0.334205 6 C 6 1.9255 1.100 -2.283258 -0.048855 0.379848 7 H 7 1.4430 1.100 -2.179818 -0.187974 1.466244 8 H 8 1.4430 1.100 -3.356836 0.077018 0.182258 9 H 9 1.4430 1.100 -1.830672 -1.144583 -1.420399 10 H 10 1.4430 1.100 -2.334140 -2.180065 -0.081313 11 H 11 1.4430 1.100 0.161535 -2.264955 -0.662460 12 H 12 1.4430 1.100 -0.216052 -2.001045 1.029562 13 Cl 13 1.9735 1.100 2.308568 -0.470339 0.058366 14 O 14 1.7500 1.100 0.705529 2.146030 -0.094871 15 H 15 1.4430 1.100 -1.818029 1.497953 -1.069875 16 H 16 1.4430 1.100 -1.748300 2.052741 0.592646 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 2.19D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-13362/556926/Gau-23900.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000088 0.000010 -0.000031 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5451312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1323. Iteration 1 A*A^-1 deviation from orthogonality is 1.27D-15 for 1323 1304. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1323. Iteration 1 A^-1*A deviation from orthogonality is 1.34D-15 for 1014 123. Error on total polarization charges = 0.01024 SCF Done: E(RB3LYP) = -768.978034162 A.U. after 7 cycles NFock= 7 Conv=0.80D-08 -V/T= 2.0057 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002847 0.000021590 -0.000009232 2 6 -0.000000710 0.000006768 -0.000002144 3 6 -0.000005175 -0.000012356 -0.000003206 4 6 -0.000002849 -0.000023529 0.000006338 5 6 0.000005384 -0.000003843 0.000007213 6 6 -0.000000003 0.000010211 -0.000001889 7 1 -0.000010615 0.000007547 -0.000013346 8 1 0.000008647 0.000021925 -0.000000903 9 1 0.000017892 -0.000002742 0.000016713 10 1 0.000004359 -0.000013462 0.000010306 11 1 0.000000990 -0.000032192 0.000012887 12 1 -0.000014837 -0.000028032 -0.000000914 13 17 -0.000014172 -0.000028023 -0.000001414 14 8 -0.000005884 0.000015328 -0.000009933 15 1 0.000015573 0.000028021 0.000003205 16 1 -0.000001447 0.000032790 -0.000013679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032790 RMS 0.000013913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001566 RMS 0.000000677 Search for a local minimum. Step number 13 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 12 13 DE= 3.74D-07 DEPred=-2.16D-07 R=-1.73D+00 Trust test=-1.73D+00 RLast= 1.12D-02 DXMaxT set to 6.71D-02 ITU= -1 0 -1 -1 0 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00292 0.00511 0.00629 0.01434 0.02588 Eigenvalues --- 0.02808 0.03671 0.04332 0.04379 0.04906 Eigenvalues --- 0.05158 0.05665 0.05895 0.07409 0.07965 Eigenvalues --- 0.08108 0.09246 0.09565 0.09793 0.11351 Eigenvalues --- 0.12156 0.12817 0.18531 0.18734 0.23905 Eigenvalues --- 0.25163 0.27401 0.27771 0.28202 0.28631 Eigenvalues --- 0.31018 0.31158 0.31909 0.31940 0.31981 Eigenvalues --- 0.32033 0.32180 0.32341 0.32388 0.33947 Eigenvalues --- 0.50498 0.72404 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-2.23972748D-10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 9 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.14585 0.00000 0.00000 0.00000 0.85415 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001652 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92560 0.00000 0.00007 -0.00007 0.00001 2.92561 R2 2.89742 -0.00000 -0.00002 0.00001 -0.00000 2.89742 R3 2.08204 0.00000 0.00002 -0.00002 0.00000 2.08204 R4 2.07576 -0.00000 -0.00006 0.00006 -0.00000 2.07576 R5 2.60702 -0.00000 0.00000 -0.00001 -0.00000 2.60702 R6 2.41120 0.00000 -0.00000 0.00000 0.00000 2.41120 R7 2.83702 -0.00000 -0.00005 0.00005 -0.00000 2.83701 R8 3.44287 -0.00000 0.00033 -0.00033 -0.00000 3.44287 R9 2.90762 0.00000 0.00002 -0.00001 0.00000 2.90762 R10 2.08240 -0.00000 -0.00003 0.00003 -0.00000 2.08240 R11 2.09317 0.00000 0.00001 -0.00001 0.00000 2.09317 R12 2.89235 -0.00000 -0.00000 -0.00000 -0.00000 2.89235 R13 2.07759 0.00000 0.00000 0.00000 0.00000 2.07760 R14 2.07517 -0.00000 0.00001 -0.00001 -0.00000 2.07516 R15 2.07896 0.00000 0.00003 -0.00003 0.00000 2.07897 R16 2.07651 -0.00000 -0.00000 0.00000 -0.00000 2.07651 A1 2.01560 -0.00000 -0.00031 0.00030 -0.00001 2.01558 A2 1.88533 0.00000 0.00020 -0.00020 0.00000 1.88533 A3 1.86008 -0.00000 -0.00004 0.00003 -0.00000 1.86007 A4 1.91686 0.00000 -0.00005 0.00006 0.00001 1.91687 A5 1.93211 0.00000 0.00006 -0.00005 0.00000 1.93211 A6 1.84532 0.00000 0.00018 -0.00018 0.00001 1.84533 A7 2.00674 -0.00000 -0.00010 0.00010 -0.00000 2.00674 A8 2.03485 -0.00000 0.00009 -0.00010 -0.00000 2.03485 A9 2.24140 0.00000 -0.00001 0.00002 0.00000 2.24140 A10 2.25644 0.00000 0.00006 -0.00005 0.00001 2.25645 A11 2.04725 -0.00000 -0.00018 0.00017 -0.00000 2.04724 A12 1.97823 0.00000 -0.00008 0.00007 -0.00000 1.97823 A13 1.93280 -0.00000 -0.00012 0.00011 -0.00001 1.93279 A14 1.93647 0.00000 0.00007 -0.00007 -0.00000 1.93647 A15 1.95596 -0.00000 0.00000 0.00000 0.00000 1.95596 A16 1.90196 -0.00000 -0.00005 0.00004 -0.00001 1.90194 A17 1.89992 0.00000 0.00002 -0.00000 0.00002 1.89994 A18 1.83349 0.00000 0.00009 -0.00008 0.00000 1.83350 A19 1.92950 -0.00000 0.00001 -0.00001 -0.00000 1.92949 A20 1.90880 0.00000 0.00001 0.00001 0.00001 1.90881 A21 1.91668 -0.00000 -0.00002 0.00001 -0.00001 1.91667 A22 1.90219 -0.00000 0.00002 -0.00002 0.00000 1.90220 A23 1.93863 -0.00000 -0.00006 0.00005 -0.00001 1.93863 A24 1.86676 0.00000 0.00004 -0.00004 0.00000 1.86676 A25 1.92725 -0.00000 0.00004 -0.00005 -0.00001 1.92724 A26 1.91346 0.00000 0.00000 0.00000 0.00001 1.91347 A27 1.92857 0.00000 0.00005 -0.00005 0.00000 1.92857 A28 1.90175 0.00000 0.00003 -0.00002 0.00001 1.90176 A29 1.93270 -0.00000 -0.00014 0.00013 -0.00001 1.93269 A30 1.85867 -0.00000 0.00001 -0.00001 0.00000 1.85867 D1 0.29942 0.00000 0.00316 -0.00316 0.00000 0.29943 D2 -2.86168 0.00000 0.00222 -0.00222 0.00001 -2.86167 D3 -1.85400 0.00000 0.00329 -0.00328 0.00000 -1.85400 D4 1.26808 -0.00000 0.00235 -0.00234 0.00001 1.26809 D5 2.45313 0.00000 0.00300 -0.00300 -0.00000 2.45312 D6 -0.70797 -0.00000 0.00206 -0.00206 -0.00000 -0.70797 D7 -0.82808 -0.00000 -0.00122 0.00118 -0.00003 -0.82811 D8 1.26745 -0.00000 -0.00115 0.00113 -0.00002 1.26743 D9 -2.97235 0.00000 -0.00110 0.00109 -0.00001 -2.97237 D10 1.30864 -0.00000 -0.00121 0.00118 -0.00004 1.30860 D11 -2.87902 -0.00000 -0.00115 0.00112 -0.00002 -2.87904 D12 -0.83564 0.00000 -0.00109 0.00108 -0.00002 -0.83566 D13 -2.94333 -0.00000 -0.00098 0.00096 -0.00002 -2.94335 D14 -0.84780 0.00000 -0.00092 0.00091 -0.00001 -0.84781 D15 1.19558 0.00000 -0.00086 0.00086 -0.00000 1.19558 D16 -0.01756 -0.00000 -0.00438 0.00441 0.00003 -0.01753 D17 -3.10098 -0.00000 -0.00007 0.00006 -0.00001 -3.10099 D18 -3.13689 0.00000 -0.00331 0.00334 0.00003 -3.13686 D19 0.06288 -0.00000 0.00100 -0.00102 -0.00001 0.06286 D20 0.26676 0.00000 0.00300 -0.00303 -0.00004 0.26672 D21 2.38122 -0.00000 0.00289 -0.00295 -0.00006 2.38116 D22 -1.85847 -0.00000 0.00305 -0.00311 -0.00005 -1.85853 D23 -2.93114 0.00000 -0.00118 0.00119 0.00000 -2.93113 D24 -0.81667 -0.00000 -0.00128 0.00127 -0.00002 -0.81669 D25 1.22682 -0.00000 -0.00113 0.00111 -0.00001 1.22680 D26 -0.77801 -0.00000 -0.00043 0.00043 0.00000 -0.77801 D27 1.31650 -0.00000 -0.00039 0.00040 0.00001 1.31651 D28 -2.92320 0.00000 -0.00034 0.00036 0.00002 -2.92319 D29 -2.91275 -0.00000 -0.00040 0.00042 0.00002 -2.91274 D30 -0.81824 0.00000 -0.00036 0.00039 0.00003 -0.81822 D31 1.22524 0.00000 -0.00032 0.00035 0.00003 1.22527 D32 1.37980 -0.00000 -0.00049 0.00050 0.00001 1.37981 D33 -2.80888 -0.00000 -0.00045 0.00047 0.00002 -2.80886 D34 -0.76539 0.00000 -0.00041 0.00043 0.00002 -0.76537 D35 1.07548 0.00000 -0.00010 0.00014 0.00003 1.07552 D36 -1.02707 0.00000 -0.00015 0.00018 0.00002 -1.02705 D37 -3.06584 0.00000 -0.00011 0.00013 0.00002 -3.06582 D38 -1.02299 0.00000 -0.00013 0.00015 0.00002 -1.02297 D39 -3.12554 -0.00000 -0.00018 0.00019 0.00001 -3.12553 D40 1.11887 -0.00000 -0.00013 0.00014 0.00001 1.11888 D41 -3.07534 0.00000 -0.00016 0.00018 0.00002 -3.07532 D42 1.10529 -0.00000 -0.00021 0.00022 0.00001 1.10530 D43 -0.93348 -0.00000 -0.00016 0.00017 0.00001 -0.93347 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000049 0.001800 YES RMS Displacement 0.000017 0.001200 YES Predicted change in Energy=-2.131383D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5482 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5332 -DE/DX = 0.0 ! ! R3 R(1,15) 1.1018 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0984 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3796 -DE/DX = 0.0 ! ! R6 R(2,14) 1.276 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5013 -DE/DX = 0.0 ! ! R8 R(3,13) 1.8219 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5386 -DE/DX = 0.0 ! ! R10 R(4,11) 1.102 -DE/DX = 0.0 ! ! R11 R(4,12) 1.1077 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5306 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0994 -DE/DX = 0.0 ! ! R14 R(5,10) 1.0981 -DE/DX = 0.0 ! ! R15 R(6,7) 1.1001 -DE/DX = 0.0 ! ! R16 R(6,8) 1.0988 -DE/DX = 0.0 ! ! A1 A(2,1,6) 115.4851 -DE/DX = 0.0 ! ! A2 A(2,1,15) 108.0215 -DE/DX = 0.0 ! ! A3 A(2,1,16) 106.5746 -DE/DX = 0.0 ! ! A4 A(6,1,15) 109.828 -DE/DX = 0.0 ! ! A5 A(6,1,16) 110.7018 -DE/DX = 0.0 ! ! A6 A(15,1,16) 105.7289 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.9778 -DE/DX = 0.0 ! ! A8 A(1,2,14) 116.5883 -DE/DX = 0.0 ! ! A9 A(3,2,14) 128.4227 -DE/DX = 0.0 ! ! A10 A(2,3,4) 129.2846 -DE/DX = 0.0 ! ! A11 A(2,3,13) 117.2986 -DE/DX = 0.0 ! ! A12 A(4,3,13) 113.3442 -DE/DX = 0.0 ! ! A13 A(3,4,5) 110.741 -DE/DX = 0.0 ! ! A14 A(3,4,11) 110.9515 -DE/DX = 0.0 ! ! A15 A(3,4,12) 112.0683 -DE/DX = 0.0 ! ! A16 A(5,4,11) 108.974 -DE/DX = 0.0 ! ! A17 A(5,4,12) 108.8574 -DE/DX = 0.0 ! ! A18 A(11,4,12) 105.0514 -DE/DX = 0.0 ! ! A19 A(4,5,6) 110.5522 -DE/DX = 0.0 ! ! A20 A(4,5,9) 109.366 -DE/DX = 0.0 ! ! A21 A(4,5,10) 109.8176 -DE/DX = 0.0 ! ! A22 A(6,5,9) 108.9876 -DE/DX = 0.0 ! ! A23 A(6,5,10) 111.0754 -DE/DX = 0.0 ! ! A24 A(9,5,10) 106.9574 -DE/DX = 0.0 ! ! A25 A(1,6,5) 110.4234 -DE/DX = 0.0 ! ! A26 A(1,6,7) 109.6332 -DE/DX = 0.0 ! ! A27 A(1,6,8) 110.4987 -DE/DX = 0.0 ! ! A28 A(5,6,7) 108.9623 -DE/DX = 0.0 ! ! A29 A(5,6,8) 110.7358 -DE/DX = 0.0 ! ! A30 A(7,6,8) 106.4941 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 17.1557 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) -163.962 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) -106.2264 -DE/DX = 0.0 ! ! D4 D(15,1,2,14) 72.6559 -DE/DX = 0.0 ! ! D5 D(16,1,2,3) 140.5538 -DE/DX = 0.0 ! ! D6 D(16,1,2,14) -40.5639 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -47.4453 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) 72.6196 -DE/DX = 0.0 ! ! D9 D(2,1,6,8) -170.3033 -DE/DX = 0.0 ! ! D10 D(15,1,6,5) 74.9794 -DE/DX = 0.0 ! ! D11 D(15,1,6,7) -164.9557 -DE/DX = 0.0 ! ! D12 D(15,1,6,8) -47.8786 -DE/DX = 0.0 ! ! D13 D(16,1,6,5) -168.6405 -DE/DX = 0.0 ! ! D14 D(16,1,6,7) -48.5756 -DE/DX = 0.0 ! ! D15 D(16,1,6,8) 68.5015 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -1.0063 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -177.6732 -DE/DX = 0.0 ! ! D18 D(14,2,3,4) -179.7305 -DE/DX = 0.0 ! ! D19 D(14,2,3,13) 3.6026 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 15.2839 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) 136.4341 -DE/DX = 0.0 ! ! D22 D(2,3,4,12) -106.4827 -DE/DX = 0.0 ! ! D23 D(13,3,4,5) -167.9419 -DE/DX = 0.0 ! ! D24 D(13,3,4,11) -46.7918 -DE/DX = 0.0 ! ! D25 D(13,3,4,12) 70.2915 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) -44.5767 -DE/DX = 0.0 ! ! D27 D(3,4,5,9) 75.43 -DE/DX = 0.0 ! ! D28 D(3,4,5,10) -167.4871 -DE/DX = 0.0 ! ! D29 D(11,4,5,6) -166.8885 -DE/DX = 0.0 ! ! D30 D(11,4,5,9) -46.8818 -DE/DX = 0.0 ! ! D31 D(11,4,5,10) 70.2011 -DE/DX = 0.0 ! ! D32 D(12,4,5,6) 79.0565 -DE/DX = 0.0 ! ! D33 D(12,4,5,9) -160.9368 -DE/DX = 0.0 ! ! D34 D(12,4,5,10) -43.8539 -DE/DX = 0.0 ! ! D35 D(4,5,6,1) 61.6206 -DE/DX = 0.0 ! ! D36 D(4,5,6,7) -58.8468 -DE/DX = 0.0 ! ! D37 D(4,5,6,8) -175.6598 -DE/DX = 0.0 ! ! D38 D(9,5,6,1) -58.6129 -DE/DX = 0.0 ! ! D39 D(9,5,6,7) -179.0803 -DE/DX = 0.0 ! ! D40 D(9,5,6,8) 64.1067 -DE/DX = 0.0 ! ! D41 D(10,5,6,1) -176.2039 -DE/DX = 0.0 ! ! D42 D(10,5,6,7) 63.3287 -DE/DX = 0.0 ! ! D43 D(10,5,6,8) -53.4843 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012895 -0.012356 0.006056 2 6 0 -0.106455 0.003011 1.551311 3 6 0 1.106540 -0.002805 2.208456 4 6 0 2.495460 -0.042223 1.639943 5 6 0 2.480209 0.300342 0.139995 6 6 0 1.342946 -0.439388 -0.568567 7 1 0 1.479108 -1.522108 -0.428973 8 1 0 1.376176 -0.257869 -1.651804 9 1 0 2.335468 1.382968 0.014750 10 1 0 3.451731 0.053125 -0.308246 11 1 0 3.155650 0.668294 2.163036 12 1 0 2.972964 -1.032338 1.776207 13 17 0 1.070155 -0.051160 4.029338 14 8 0 -1.279404 0.041516 2.052070 15 1 0 -0.274597 0.992863 -0.361285 16 1 0 -0.812025 -0.676767 -0.349656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548161 0.000000 3 C 2.470585 1.379576 0.000000 4 C 2.993714 2.603817 1.501285 0.000000 5 C 2.516205 2.961595 2.501478 1.538645 0.000000 6 C 1.533249 2.605832 2.821054 2.522607 1.530564 7 H 2.166720 2.959987 3.066450 2.739241 2.155748 8 H 2.176763 3.539237 3.878063 3.483519 2.177392 9 H 2.731633 3.198170 2.871059 2.167492 1.099416 10 H 3.479470 4.015115 3.440470 2.172323 1.098131 11 H 3.893010 3.384988 2.156685 1.101959 2.164325 12 H 3.617893 3.256585 2.174929 1.107658 2.167034 13 Cl 4.166689 2.743713 1.821887 2.782226 4.151962 14 O 2.406890 1.275951 2.391475 3.798218 4.225838 15 H 1.101768 2.160116 3.082606 3.570648 2.884410 16 H 1.098444 2.138598 3.267882 3.911598 3.468905 6 7 8 9 10 6 C 0.000000 7 H 1.100141 0.000000 8 H 1.098843 1.761877 0.000000 9 H 2.155537 3.060998 2.527843 0.000000 10 H 2.181126 2.527286 2.491947 1.766027 0.000000 11 H 3.460421 3.785124 4.310141 2.408027 2.563851 12 H 2.916593 2.708191 3.860155 3.056606 2.398414 13 Cl 4.622322 4.712479 5.693132 4.446871 4.949486 14 O 3.738412 4.026150 4.567321 4.360903 5.287236 15 H 2.170427 3.066780 2.440250 2.665713 3.843363 16 H 2.179030 2.443396 2.580559 3.779155 4.325976 11 12 13 14 15 11 H 0.000000 12 H 1.753614 0.000000 13 Cl 2.889635 3.108052 0.000000 14 O 4.480499 4.394530 3.072231 0.000000 15 H 4.271315 4.383715 4.709130 2.781902 0.000000 16 H 4.885208 4.355670 4.807241 2.550031 1.754032 16 16 H 0.000000 Stoichiometry C6H8ClO(1-) Framework group C1[X(C6H8ClO)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.507131 1.199598 -0.055863 2 6 0 0.034846 1.061541 -0.048847 3 6 0 0.503448 -0.235629 -0.017308 4 6 0 -0.266470 -1.523538 0.031389 5 6 0 -1.742699 -1.290045 -0.334205 6 6 0 -2.283258 -0.048855 0.379848 7 1 0 -2.179818 -0.187974 1.466244 8 1 0 -3.356836 0.077018 0.182258 9 1 0 -1.830672 -1.144583 -1.420399 10 1 0 -2.334140 -2.180065 -0.081313 11 1 0 0.161535 -2.264955 -0.662460 12 1 0 -0.216052 -2.001045 1.029562 13 17 0 2.308568 -0.470339 0.058366 14 8 0 0.705529 2.146030 -0.094871 15 1 0 -1.818029 1.497953 -1.069875 16 1 0 -1.748300 2.052741 0.592646 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6170687 1.3850400 0.9417295 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.50644 -19.03151 -10.19070 -10.16995 -10.16832 Alpha occ. eigenvalues -- -10.16597 -10.16198 -10.15706 -9.42175 -7.18451 Alpha occ. eigenvalues -- -7.17679 -7.17662 -0.92331 -0.81352 -0.78331 Alpha occ. eigenvalues -- -0.70671 -0.66950 -0.58572 -0.56380 -0.46742 Alpha occ. eigenvalues -- -0.44181 -0.41593 -0.40665 -0.39315 -0.36722 Alpha occ. eigenvalues -- -0.35943 -0.34583 -0.31585 -0.30687 -0.30424 Alpha occ. eigenvalues -- -0.29943 -0.27171 -0.26931 -0.17611 -0.13657 Alpha virt. eigenvalues -- 0.06711 0.09189 0.11905 0.13966 0.14661 Alpha virt. eigenvalues -- 0.17980 0.18209 0.18285 0.21357 0.21526 Alpha virt. eigenvalues -- 0.23003 0.25794 0.26618 0.28174 0.33082 Alpha virt. eigenvalues -- 0.35403 0.40578 0.43987 0.47154 0.47500 Alpha virt. eigenvalues -- 0.50433 0.54176 0.55501 0.57083 0.59081 Alpha virt. eigenvalues -- 0.61339 0.65250 0.67139 0.68097 0.68628 Alpha virt. eigenvalues -- 0.69307 0.72726 0.73100 0.76895 0.79195 Alpha virt. eigenvalues -- 0.82622 0.86102 0.86803 0.87414 0.88431 Alpha virt. eigenvalues -- 0.89235 0.91504 0.91831 0.92619 0.94165 Alpha virt. eigenvalues -- 0.96654 0.96815 0.97852 1.00491 1.04047 Alpha virt. eigenvalues -- 1.04934 1.07275 1.12000 1.16664 1.17669 Alpha virt. eigenvalues -- 1.18327 1.27550 1.31665 1.42988 1.48689 Alpha virt. eigenvalues -- 1.54968 1.56877 1.57968 1.65438 1.69742 Alpha virt. eigenvalues -- 1.78600 1.80217 1.84338 1.87264 1.88318 Alpha virt. eigenvalues -- 1.90211 1.92988 1.95058 1.95853 1.99416 Alpha virt. eigenvalues -- 2.00359 2.03146 2.03596 2.07535 2.18720 Alpha virt. eigenvalues -- 2.21471 2.25636 2.30220 2.37784 2.39899 Alpha virt. eigenvalues -- 2.41943 2.44292 2.48403 2.55236 2.58698 Alpha virt. eigenvalues -- 2.63810 2.67847 2.72870 2.74621 2.95076 Alpha virt. eigenvalues -- 3.03813 3.13578 4.03438 4.12278 4.21229 Alpha virt. eigenvalues -- 4.30778 4.35412 4.47964 4.53969 4.69194 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.360620 0.333451 -0.118499 -0.021893 -0.033323 0.276356 2 C 0.333451 4.386590 0.485575 -0.003867 -0.012339 -0.016710 3 C -0.118499 0.485575 5.652151 0.343928 -0.037445 0.005117 4 C -0.021893 -0.003867 0.343928 5.037931 0.365346 -0.039731 5 C -0.033323 -0.012339 -0.037445 0.365346 5.012254 0.366593 6 C 0.276356 -0.016710 0.005117 -0.039731 0.366593 5.081511 7 H -0.041011 -0.001513 -0.000228 -0.004111 -0.043898 0.374818 8 H -0.025997 0.002726 0.000166 0.005272 -0.035298 0.358169 9 H -0.002703 -0.000339 0.000674 -0.040549 0.373862 -0.046915 10 H 0.005349 0.000313 0.004689 -0.033506 0.362965 -0.036251 11 H -0.000910 0.001034 -0.046429 0.367663 -0.031014 0.007402 12 H 0.001405 -0.004065 -0.048401 0.350036 -0.030678 -0.010115 13 Cl 0.009014 -0.040312 0.100551 -0.067515 0.004871 -0.000725 14 O -0.091214 0.522660 -0.102371 0.003483 -0.000095 0.004099 15 H 0.342979 -0.026146 -0.002331 0.000913 -0.006959 -0.029351 16 H 0.338202 -0.031116 0.004859 -0.000282 0.006344 -0.032968 7 8 9 10 11 12 1 C -0.041011 -0.025997 -0.002703 0.005349 -0.000910 0.001405 2 C -0.001513 0.002726 -0.000339 0.000313 0.001034 -0.004065 3 C -0.000228 0.000166 0.000674 0.004689 -0.046429 -0.048401 4 C -0.004111 0.005272 -0.040549 -0.033506 0.367663 0.350036 5 C -0.043898 -0.035298 0.373862 0.362965 -0.031014 -0.030678 6 C 0.374818 0.358169 -0.046915 -0.036251 0.007402 -0.010115 7 H 0.625074 -0.040367 0.006387 -0.003344 0.000058 0.004011 8 H -0.040367 0.633641 -0.004146 -0.003784 -0.000132 -0.000327 9 H 0.006387 -0.004146 0.623374 -0.037243 -0.007941 0.006573 10 H -0.003344 -0.003784 -0.037243 0.626412 -0.002713 -0.003199 11 H 0.000058 -0.000132 -0.007941 -0.002713 0.654220 -0.059095 12 H 0.004011 -0.000327 0.006573 -0.003199 -0.059095 0.681469 13 Cl -0.000115 0.000015 -0.000083 -0.000158 0.000196 0.003847 14 O 0.000047 -0.000075 -0.000050 0.000001 -0.000020 -0.000009 15 H 0.005877 -0.004933 0.003735 -0.000207 0.000153 -0.000092 16 H -0.005176 -0.002708 0.000162 -0.000139 -0.000018 0.000169 13 14 15 16 1 C 0.009014 -0.091214 0.342979 0.338202 2 C -0.040312 0.522660 -0.026146 -0.031116 3 C 0.100551 -0.102371 -0.002331 0.004859 4 C -0.067515 0.003483 0.000913 -0.000282 5 C 0.004871 -0.000095 -0.006959 0.006344 6 C -0.000725 0.004099 -0.029351 -0.032968 7 H -0.000115 0.000047 0.005877 -0.005176 8 H 0.000015 -0.000075 -0.004933 -0.002708 9 H -0.000083 -0.000050 0.003735 0.000162 10 H -0.000158 0.000001 -0.000207 -0.000139 11 H 0.000196 -0.000020 0.000153 -0.000018 12 H 0.003847 -0.000009 -0.000092 0.000169 13 Cl 17.227481 0.012938 -0.000172 -0.000179 14 O 0.012938 8.384586 0.002765 0.006620 15 H -0.000172 0.002765 0.632870 -0.040158 16 H -0.000179 0.006620 -0.040158 0.642357 Mulliken charges: 1 1 C -0.331826 2 C 0.404060 3 C -0.242005 4 C -0.263117 5 C -0.261186 6 C -0.261300 7 H 0.123491 8 H 0.117777 9 H 0.125202 10 H 0.120817 11 H 0.117547 12 H 0.108472 13 Cl -0.249654 14 O -0.743365 15 H 0.121057 16 H 0.114031 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.096738 2 C 0.404060 3 C -0.242005 4 C -0.037098 5 C -0.015167 6 C -0.020033 13 Cl -0.249654 14 O -0.743365 Electronic spatial extent (au): = 1225.1952 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.1901 Y= -5.2700 Z= 0.1364 Tot= 8.1307 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.2448 YY= -72.4087 ZZ= -57.7380 XY= -3.3491 XZ= 0.1829 YZ= 0.7104 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1143 YY= -6.2782 ZZ= 8.3924 XY= -3.3491 XZ= 0.1829 YZ= 0.7104 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.3153 YYY= -28.7981 ZZZ= -0.2731 XYY= -9.9048 XXY= 0.9625 XXZ= -0.7927 XZZ= 0.9291 YZZ= 1.7170 YYZ= 1.4931 XYZ= 0.8980 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1021.7214 YYYY= -629.7077 ZZZZ= -101.4363 XXXY= 4.7228 XXXZ= 2.5144 YYYX= -21.1171 YYYZ= 4.1916 ZZZX= 0.7403 ZZZY= -0.6697 XXYY= -269.0684 XXZZ= -184.7696 YYZZ= -108.6313 XXYZ= -0.3994 YYXZ= -0.4685 ZZXY= -0.1481 N-N= 4.319136846925D+02 E-N=-2.689460056189D+03 KE= 7.646378912376D+02 B after Tr= -0.015209 -0.017538 -0.026560 Rot= 0.999986 -0.000009 0.004004 -0.003316 Ang= -0.60 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 H,6,B7,1,A6,2,D5,0 H,5,B8,4,A7,3,D6,0 H,5,B9,4,A8,3,D7,0 H,4,B10,3,A9,2,D8,0 H,4,B11,3,A10,2,D9,0 Cl,3,B12,2,A11,1,D10,0 O,2,B13,3,A12,4,D11,0 H,1,B14,2,A13,3,D12,0 H,1,B15,2,A14,3,D13,0 Variables: B1=1.54816079 B2=1.37957626 B3=1.50128545 B4=1.5386448 B5=1.53324926 B6=1.10014052 B7=1.09884329 B8=1.09941581 B9=1.09813132 B10=1.10195871 B11=1.10765752 B12=1.82188721 B13=1.27595112 B14=1.10176799 B15=1.09844427 A1=114.97776312 A2=129.28455438 A3=110.74100281 A4=115.48509499 A5=109.63316353 A6=110.49869392 A7=109.3659811 A8=109.81764322 A9=110.95147848 A10=112.06833564 A11=117.29857191 A12=128.42265301 A13=108.02148768 A14=106.57459222 D1=-1.00631943 D2=15.28394468 D3=17.15565985 D4=72.6196064 D5=-170.30331018 D6=75.4299757 D7=-167.48709522 D8=136.4340975 D9=-106.48265924 D10=-177.67319083 D11=-179.73051914 D12=-106.22640636 D13=140.55378715 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-31G(d)\C6H8Cl1O1(1-)\BESSELMAN\19-J an-2021\0\\#N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Co nnectivity\\C6H8OCl(-1) 2-chlorocyclohexanone enolate\\-1,1\C,-0.01289 54925,-0.0123564197,0.006056435\C,-0.1064551381,0.0030111371,1.5513111 933\C,1.1065401671,-0.0028052111,2.2084559306\C,2.495459678,-0.0422234 899,1.6399431472\C,2.4802085137,0.3003422124,0.1399951602\C,1.34294578 64,-0.4393877782,-0.5685668772\H,1.4791081629,-1.5221077066,-0.4289727 63\H,1.3761755044,-0.2578693281,-1.6518043457\H,2.335468403,1.38296817 26,0.0147496176\H,3.4517311393,0.0531247476,-0.3082455187\H,3.15565046 59,0.6682938832,2.1630360511\H,2.9729637826,-1.0323381994,1.7762071524 \Cl,1.0701548192,-0.0511603819,4.0293378317\O,-1.2794040116,0.04151593 3,2.0520701914\H,-0.2745968061,0.9928628197,-0.3612845523\H,-0.8120249 258,-0.6767665932,-0.3496556327\\Version=ES64L-G16RevC.01\State=1-A\HF =-768.9780342\RMSD=8.001e-09\RMSF=1.391e-05\Dipole=2.4141536,-0.054473 9,-2.0980312\Quadrupole=-5.3458185,6.24907,-0.9032515,0.4220167,1.9164 117,-0.1400146\PG=C01 [X(C6H8Cl1O1)]\\@ The archive entry for this job was punched. Standing in the middle of the road is very dangerous; you get knocked down by the traffic from both sides. -- Margaret Thatcher Job cpu time: 0 days 0 hours 45 minutes 29.4 seconds. Elapsed time: 0 days 0 hours 3 minutes 53.8 seconds. File lengths (MBytes): RWF= 79 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Tue Jan 19 06:02:17 2021. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/556926/Gau-23900.chk" ----------------------------------------- C6H8OCl(-1) 2-chlorocyclohexanone enolate ----------------------------------------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0128954925,-0.0123564197,0.006056435 C,0,-0.1064551381,0.0030111371,1.5513111933 C,0,1.1065401671,-0.0028052111,2.2084559306 C,0,2.495459678,-0.0422234899,1.6399431472 C,0,2.4802085137,0.3003422124,0.1399951602 C,0,1.3429457864,-0.4393877782,-0.5685668772 H,0,1.4791081629,-1.5221077066,-0.428972763 H,0,1.3761755044,-0.2578693281,-1.6518043457 H,0,2.335468403,1.3829681726,0.0147496176 H,0,3.4517311393,0.0531247476,-0.3082455187 H,0,3.1556504659,0.6682938832,2.1630360511 H,0,2.9729637826,-1.0323381994,1.7762071524 Cl,0,1.0701548192,-0.0511603819,4.0293378317 O,0,-1.2794040116,0.041515933,2.0520701914 H,0,-0.2745968061,0.9928628197,-0.3612845523 H,0,-0.8120249258,-0.6767665932,-0.3496556327 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5482 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5332 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.1018 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.0984 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3796 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.276 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5013 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.8219 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5386 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.102 calculate D2E/DX2 analytically ! ! R11 R(4,12) 1.1077 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5306 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.0994 calculate D2E/DX2 analytically ! ! R14 R(5,10) 1.0981 calculate D2E/DX2 analytically ! ! R15 R(6,7) 1.1001 calculate D2E/DX2 analytically ! ! R16 R(6,8) 1.0988 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 115.4851 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 108.0215 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 106.5746 calculate D2E/DX2 analytically ! ! A4 A(6,1,15) 109.828 calculate D2E/DX2 analytically ! ! A5 A(6,1,16) 110.7018 calculate D2E/DX2 analytically ! ! A6 A(15,1,16) 105.7289 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 114.9778 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 116.5883 calculate D2E/DX2 analytically ! ! A9 A(3,2,14) 128.4227 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 129.2846 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 117.2986 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 113.3442 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 110.741 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 110.9515 calculate D2E/DX2 analytically ! ! A15 A(3,4,12) 112.0683 calculate D2E/DX2 analytically ! ! A16 A(5,4,11) 108.974 calculate D2E/DX2 analytically ! ! A17 A(5,4,12) 108.8574 calculate D2E/DX2 analytically ! ! A18 A(11,4,12) 105.0514 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 110.5522 calculate D2E/DX2 analytically ! ! A20 A(4,5,9) 109.366 calculate D2E/DX2 analytically ! ! A21 A(4,5,10) 109.8176 calculate D2E/DX2 analytically ! ! A22 A(6,5,9) 108.9876 calculate D2E/DX2 analytically ! ! A23 A(6,5,10) 111.0754 calculate D2E/DX2 analytically ! ! A24 A(9,5,10) 106.9574 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 110.4234 calculate D2E/DX2 analytically ! ! A26 A(1,6,7) 109.6332 calculate D2E/DX2 analytically ! ! A27 A(1,6,8) 110.4987 calculate D2E/DX2 analytically ! ! A28 A(5,6,7) 108.9623 calculate D2E/DX2 analytically ! ! A29 A(5,6,8) 110.7358 calculate D2E/DX2 analytically ! ! A30 A(7,6,8) 106.4941 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 17.1557 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,14) -163.962 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) -106.2264 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,14) 72.6559 calculate D2E/DX2 analytically ! ! D5 D(16,1,2,3) 140.5538 calculate D2E/DX2 analytically ! ! D6 D(16,1,2,14) -40.5639 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -47.4453 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,7) 72.6196 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,8) -170.3033 calculate D2E/DX2 analytically ! ! D10 D(15,1,6,5) 74.9794 calculate D2E/DX2 analytically ! ! D11 D(15,1,6,7) -164.9557 calculate D2E/DX2 analytically ! ! D12 D(15,1,6,8) -47.8786 calculate D2E/DX2 analytically ! ! D13 D(16,1,6,5) -168.6405 calculate D2E/DX2 analytically ! ! D14 D(16,1,6,7) -48.5756 calculate D2E/DX2 analytically ! ! D15 D(16,1,6,8) 68.5015 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -1.0063 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -177.6732 calculate D2E/DX2 analytically ! ! D18 D(14,2,3,4) -179.7305 calculate D2E/DX2 analytically ! ! D19 D(14,2,3,13) 3.6026 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) 15.2839 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,11) 136.4341 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,12) -106.4827 calculate D2E/DX2 analytically ! ! D23 D(13,3,4,5) -167.9419 calculate D2E/DX2 analytically ! ! D24 D(13,3,4,11) -46.7918 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,12) 70.2915 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,6) -44.5767 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,9) 75.43 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,10) -167.4871 calculate D2E/DX2 analytically ! ! D29 D(11,4,5,6) -166.8885 calculate D2E/DX2 analytically ! ! D30 D(11,4,5,9) -46.8818 calculate D2E/DX2 analytically ! ! D31 D(11,4,5,10) 70.2011 calculate D2E/DX2 analytically ! ! D32 D(12,4,5,6) 79.0565 calculate D2E/DX2 analytically ! ! D33 D(12,4,5,9) -160.9368 calculate D2E/DX2 analytically ! ! D34 D(12,4,5,10) -43.8539 calculate D2E/DX2 analytically ! ! D35 D(4,5,6,1) 61.6206 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,7) -58.8468 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,8) -175.6598 calculate D2E/DX2 analytically ! ! D38 D(9,5,6,1) -58.6129 calculate D2E/DX2 analytically ! ! D39 D(9,5,6,7) -179.0803 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,8) 64.1067 calculate D2E/DX2 analytically ! ! D41 D(10,5,6,1) -176.2039 calculate D2E/DX2 analytically ! ! D42 D(10,5,6,7) 63.3287 calculate D2E/DX2 analytically ! ! D43 D(10,5,6,8) -53.4843 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012895 -0.012356 0.006056 2 6 0 -0.106455 0.003011 1.551311 3 6 0 1.106540 -0.002805 2.208456 4 6 0 2.495460 -0.042223 1.639943 5 6 0 2.480209 0.300342 0.139995 6 6 0 1.342946 -0.439388 -0.568567 7 1 0 1.479108 -1.522108 -0.428973 8 1 0 1.376176 -0.257869 -1.651804 9 1 0 2.335468 1.382968 0.014750 10 1 0 3.451731 0.053125 -0.308246 11 1 0 3.155650 0.668294 2.163036 12 1 0 2.972964 -1.032338 1.776207 13 17 0 1.070155 -0.051160 4.029338 14 8 0 -1.279404 0.041516 2.052070 15 1 0 -0.274597 0.992863 -0.361285 16 1 0 -0.812025 -0.676767 -0.349656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548161 0.000000 3 C 2.470585 1.379576 0.000000 4 C 2.993714 2.603817 1.501285 0.000000 5 C 2.516205 2.961595 2.501478 1.538645 0.000000 6 C 1.533249 2.605832 2.821054 2.522607 1.530564 7 H 2.166720 2.959987 3.066450 2.739241 2.155748 8 H 2.176763 3.539237 3.878063 3.483519 2.177392 9 H 2.731633 3.198170 2.871059 2.167492 1.099416 10 H 3.479470 4.015115 3.440470 2.172323 1.098131 11 H 3.893010 3.384988 2.156685 1.101959 2.164325 12 H 3.617893 3.256585 2.174929 1.107658 2.167034 13 Cl 4.166689 2.743713 1.821887 2.782226 4.151962 14 O 2.406890 1.275951 2.391475 3.798218 4.225838 15 H 1.101768 2.160116 3.082606 3.570648 2.884410 16 H 1.098444 2.138598 3.267882 3.911598 3.468905 6 7 8 9 10 6 C 0.000000 7 H 1.100141 0.000000 8 H 1.098843 1.761877 0.000000 9 H 2.155537 3.060998 2.527843 0.000000 10 H 2.181126 2.527286 2.491947 1.766027 0.000000 11 H 3.460421 3.785124 4.310141 2.408027 2.563851 12 H 2.916593 2.708191 3.860155 3.056606 2.398414 13 Cl 4.622322 4.712479 5.693132 4.446871 4.949486 14 O 3.738412 4.026150 4.567321 4.360903 5.287236 15 H 2.170427 3.066780 2.440250 2.665713 3.843363 16 H 2.179030 2.443396 2.580559 3.779155 4.325976 11 12 13 14 15 11 H 0.000000 12 H 1.753614 0.000000 13 Cl 2.889635 3.108052 0.000000 14 O 4.480499 4.394530 3.072231 0.000000 15 H 4.271315 4.383715 4.709130 2.781902 0.000000 16 H 4.885208 4.355670 4.807241 2.550031 1.754032 16 16 H 0.000000 Stoichiometry C6H8ClO(1-) Framework group C1[X(C6H8ClO)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.507131 1.199598 -0.055863 2 6 0 0.034846 1.061541 -0.048847 3 6 0 0.503448 -0.235629 -0.017308 4 6 0 -0.266470 -1.523538 0.031389 5 6 0 -1.742699 -1.290045 -0.334205 6 6 0 -2.283258 -0.048855 0.379848 7 1 0 -2.179818 -0.187974 1.466244 8 1 0 -3.356836 0.077018 0.182258 9 1 0 -1.830672 -1.144583 -1.420399 10 1 0 -2.334140 -2.180065 -0.081313 11 1 0 0.161535 -2.264955 -0.662460 12 1 0 -0.216052 -2.001045 1.029562 13 17 0 2.308568 -0.470339 0.058366 14 8 0 0.705529 2.146030 -0.094871 15 1 0 -1.818029 1.497953 -1.069875 16 1 0 -1.748300 2.052741 0.592646 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6170687 1.3850400 0.9417295 Standard basis: 6-31G(d) (6D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 140 symmetry adapted basis functions of A symmetry. 140 basis functions, 280 primitive gaussians, 140 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 431.9136846925 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.507131 1.199598 -0.055863 2 C 2 1.9255 1.100 0.034846 1.061541 -0.048847 3 C 3 1.9255 1.100 0.503448 -0.235629 -0.017308 4 C 4 1.9255 1.100 -0.266470 -1.523538 0.031389 5 C 5 1.9255 1.100 -1.742699 -1.290045 -0.334205 6 C 6 1.9255 1.100 -2.283258 -0.048855 0.379848 7 H 7 1.4430 1.100 -2.179818 -0.187974 1.466244 8 H 8 1.4430 1.100 -3.356836 0.077018 0.182258 9 H 9 1.4430 1.100 -1.830672 -1.144583 -1.420399 10 H 10 1.4430 1.100 -2.334140 -2.180065 -0.081313 11 H 11 1.4430 1.100 0.161535 -2.264955 -0.662460 12 H 12 1.4430 1.100 -0.216052 -2.001045 1.029562 13 Cl 13 1.9735 1.100 2.308568 -0.470339 0.058366 14 O 14 1.7500 1.100 0.705529 2.146030 -0.094871 15 H 15 1.4430 1.100 -1.818029 1.497953 -1.069875 16 H 16 1.4430 1.100 -1.748300 2.052741 0.592646 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 2.19D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Initial guess from the checkpoint file: "/scratch/webmo-13362/556926/Gau-23900.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5451312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1337. Iteration 1 A*A^-1 deviation from orthogonality is 1.21D-15 for 1323 1304. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1337. Iteration 1 A^-1*A deviation from orthogonality is 1.60D-15 for 1014 123. Error on total polarization charges = 0.01024 SCF Done: E(RB3LYP) = -768.978034162 A.U. after 1 cycles NFock= 1 Conv=0.45D-08 -V/T= 2.0057 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 140 NBasis= 140 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 140 NOA= 35 NOB= 35 NVA= 105 NVB= 105 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=60306718. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 7.21D-15 1.96D-09 XBig12= 8.92D+01 6.35D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 7.21D-15 1.96D-09 XBig12= 2.20D+01 1.46D+00. 48 vectors produced by pass 2 Test12= 7.21D-15 1.96D-09 XBig12= 2.07D-01 6.38D-02. 48 vectors produced by pass 3 Test12= 7.21D-15 1.96D-09 XBig12= 6.65D-04 5.50D-03. 48 vectors produced by pass 4 Test12= 7.21D-15 1.96D-09 XBig12= 8.65D-07 1.20D-04. 25 vectors produced by pass 5 Test12= 7.21D-15 1.96D-09 XBig12= 7.27D-10 3.83D-06. 4 vectors produced by pass 6 Test12= 7.21D-15 1.96D-09 XBig12= 6.36D-13 1.09D-07. 2 vectors produced by pass 7 Test12= 7.21D-15 1.96D-09 XBig12= 5.23D-16 4.33D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 271 with 51 vectors. Isotropic polarizability for W= 0.000000 100.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.50644 -19.03151 -10.19070 -10.16995 -10.16832 Alpha occ. eigenvalues -- -10.16597 -10.16198 -10.15706 -9.42175 -7.18451 Alpha occ. eigenvalues -- -7.17679 -7.17662 -0.92331 -0.81352 -0.78331 Alpha occ. eigenvalues -- -0.70671 -0.66950 -0.58572 -0.56380 -0.46742 Alpha occ. eigenvalues -- -0.44181 -0.41593 -0.40665 -0.39315 -0.36722 Alpha occ. eigenvalues -- -0.35943 -0.34583 -0.31585 -0.30687 -0.30424 Alpha occ. eigenvalues -- -0.29943 -0.27171 -0.26931 -0.17611 -0.13657 Alpha virt. eigenvalues -- 0.06711 0.09189 0.11905 0.13966 0.14661 Alpha virt. eigenvalues -- 0.17980 0.18209 0.18285 0.21357 0.21525 Alpha virt. eigenvalues -- 0.23003 0.25794 0.26618 0.28174 0.33082 Alpha virt. eigenvalues -- 0.35403 0.40578 0.43987 0.47154 0.47500 Alpha virt. eigenvalues -- 0.50433 0.54176 0.55501 0.57083 0.59081 Alpha virt. eigenvalues -- 0.61339 0.65250 0.67139 0.68097 0.68628 Alpha virt. eigenvalues -- 0.69307 0.72726 0.73100 0.76895 0.79195 Alpha virt. eigenvalues -- 0.82622 0.86102 0.86803 0.87414 0.88431 Alpha virt. eigenvalues -- 0.89235 0.91504 0.91831 0.92619 0.94165 Alpha virt. eigenvalues -- 0.96654 0.96815 0.97852 1.00491 1.04047 Alpha virt. eigenvalues -- 1.04934 1.07275 1.12000 1.16664 1.17669 Alpha virt. eigenvalues -- 1.18327 1.27550 1.31665 1.42988 1.48689 Alpha virt. eigenvalues -- 1.54968 1.56877 1.57968 1.65438 1.69742 Alpha virt. eigenvalues -- 1.78600 1.80217 1.84338 1.87264 1.88318 Alpha virt. eigenvalues -- 1.90211 1.92988 1.95058 1.95853 1.99416 Alpha virt. eigenvalues -- 2.00359 2.03146 2.03596 2.07535 2.18720 Alpha virt. eigenvalues -- 2.21471 2.25636 2.30220 2.37784 2.39899 Alpha virt. eigenvalues -- 2.41943 2.44292 2.48403 2.55236 2.58698 Alpha virt. eigenvalues -- 2.63810 2.67847 2.72870 2.74621 2.95076 Alpha virt. eigenvalues -- 3.03813 3.13578 4.03438 4.12278 4.21229 Alpha virt. eigenvalues -- 4.30778 4.35412 4.47964 4.53969 4.69194 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.360620 0.333451 -0.118499 -0.021893 -0.033323 0.276356 2 C 0.333451 4.386589 0.485575 -0.003867 -0.012339 -0.016710 3 C -0.118499 0.485575 5.652152 0.343927 -0.037445 0.005117 4 C -0.021893 -0.003867 0.343927 5.037931 0.365346 -0.039731 5 C -0.033323 -0.012339 -0.037445 0.365346 5.012254 0.366593 6 C 0.276356 -0.016710 0.005117 -0.039731 0.366593 5.081511 7 H -0.041011 -0.001513 -0.000228 -0.004111 -0.043898 0.374818 8 H -0.025997 0.002726 0.000166 0.005272 -0.035298 0.358169 9 H -0.002703 -0.000339 0.000674 -0.040549 0.373862 -0.046915 10 H 0.005349 0.000313 0.004689 -0.033506 0.362965 -0.036251 11 H -0.000910 0.001034 -0.046429 0.367663 -0.031014 0.007402 12 H 0.001405 -0.004065 -0.048401 0.350036 -0.030678 -0.010115 13 Cl 0.009014 -0.040312 0.100551 -0.067515 0.004871 -0.000725 14 O -0.091214 0.522660 -0.102371 0.003483 -0.000095 0.004099 15 H 0.342979 -0.026146 -0.002331 0.000913 -0.006959 -0.029351 16 H 0.338202 -0.031116 0.004859 -0.000282 0.006344 -0.032968 7 8 9 10 11 12 1 C -0.041011 -0.025997 -0.002703 0.005349 -0.000910 0.001405 2 C -0.001513 0.002726 -0.000339 0.000313 0.001034 -0.004065 3 C -0.000228 0.000166 0.000674 0.004689 -0.046429 -0.048401 4 C -0.004111 0.005272 -0.040549 -0.033506 0.367663 0.350036 5 C -0.043898 -0.035298 0.373862 0.362965 -0.031014 -0.030678 6 C 0.374818 0.358169 -0.046915 -0.036251 0.007402 -0.010115 7 H 0.625074 -0.040367 0.006387 -0.003344 0.000058 0.004011 8 H -0.040367 0.633641 -0.004146 -0.003784 -0.000132 -0.000327 9 H 0.006387 -0.004146 0.623374 -0.037243 -0.007941 0.006573 10 H -0.003344 -0.003784 -0.037243 0.626412 -0.002713 -0.003199 11 H 0.000058 -0.000132 -0.007941 -0.002713 0.654220 -0.059095 12 H 0.004011 -0.000327 0.006573 -0.003199 -0.059095 0.681469 13 Cl -0.000115 0.000015 -0.000083 -0.000158 0.000196 0.003847 14 O 0.000047 -0.000075 -0.000050 0.000001 -0.000020 -0.000009 15 H 0.005877 -0.004933 0.003735 -0.000207 0.000153 -0.000092 16 H -0.005176 -0.002708 0.000162 -0.000139 -0.000018 0.000169 13 14 15 16 1 C 0.009014 -0.091214 0.342979 0.338202 2 C -0.040312 0.522660 -0.026146 -0.031116 3 C 0.100551 -0.102371 -0.002331 0.004859 4 C -0.067515 0.003483 0.000913 -0.000282 5 C 0.004871 -0.000095 -0.006959 0.006344 6 C -0.000725 0.004099 -0.029351 -0.032968 7 H -0.000115 0.000047 0.005877 -0.005176 8 H 0.000015 -0.000075 -0.004933 -0.002708 9 H -0.000083 -0.000050 0.003735 0.000162 10 H -0.000158 0.000001 -0.000207 -0.000139 11 H 0.000196 -0.000020 0.000153 -0.000018 12 H 0.003847 -0.000009 -0.000092 0.000169 13 Cl 17.227481 0.012938 -0.000172 -0.000179 14 O 0.012938 8.384586 0.002765 0.006620 15 H -0.000172 0.002765 0.632870 -0.040158 16 H -0.000179 0.006620 -0.040158 0.642357 Mulliken charges: 1 1 C -0.331826 2 C 0.404061 3 C -0.242006 4 C -0.263118 5 C -0.261186 6 C -0.261300 7 H 0.123491 8 H 0.117777 9 H 0.125202 10 H 0.120817 11 H 0.117547 12 H 0.108472 13 Cl -0.249654 14 O -0.743365 15 H 0.121057 16 H 0.114031 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.096738 2 C 0.404061 3 C -0.242006 4 C -0.037098 5 C -0.015167 6 C -0.020032 13 Cl -0.249654 14 O -0.743365 APT charges: 1 1 C 0.144837 2 C 0.952856 3 C -0.041146 4 C 0.315833 5 C 0.182301 6 C 0.163281 7 H -0.081345 8 H -0.096898 9 H -0.077707 10 H -0.100532 11 H -0.120588 12 H -0.179627 13 Cl -0.633038 14 O -1.211839 15 H -0.116621 16 H -0.099765 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.071549 2 C 0.952856 3 C -0.041146 4 C 0.015619 5 C 0.004061 6 C -0.014963 13 Cl -0.633038 14 O -1.211839 Electronic spatial extent (au): = 1225.1952 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.1901 Y= -5.2700 Z= 0.1364 Tot= 8.1307 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.2447 YY= -72.4087 ZZ= -57.7380 XY= -3.3491 XZ= 0.1829 YZ= 0.7104 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1143 YY= -6.2782 ZZ= 8.3924 XY= -3.3491 XZ= 0.1829 YZ= 0.7104 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.3153 YYY= -28.7981 ZZZ= -0.2730 XYY= -9.9048 XXY= 0.9625 XXZ= -0.7926 XZZ= 0.9291 YZZ= 1.7170 YYZ= 1.4931 XYZ= 0.8980 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1021.7214 YYYY= -629.7076 ZZZZ= -101.4363 XXXY= 4.7228 XXXZ= 2.5144 YYYX= -21.1171 YYYZ= 4.1916 ZZZX= 0.7403 ZZZY= -0.6697 XXYY= -269.0684 XXZZ= -184.7695 YYZZ= -108.6313 XXYZ= -0.3994 YYXZ= -0.4685 ZZXY= -0.1481 N-N= 4.319136846925D+02 E-N=-2.689460059872D+03 KE= 7.646378924817D+02 Exact polarizability: 116.905 -6.967 114.668 0.829 -1.910 69.716 Approx polarizability: 121.440 -5.496 136.403 1.042 -2.691 80.015 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -26.1013 -21.7247 -2.0801 -0.0047 -0.0036 -0.0021 Low frequencies --- 121.3210 126.2220 228.2878 Diagonal vibrational polarizability: 16.4531683 14.3440299 11.4114589 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 121.2480 126.1138 228.2490 Red. masses -- 2.9975 3.3067 4.3165 Frc consts -- 0.0260 0.0310 0.1325 IR Inten -- 0.0966 2.7042 7.3132 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.00 -0.02 -0.23 0.03 -0.01 -0.11 2 6 0.01 -0.00 0.09 0.00 0.01 0.01 0.00 -0.07 0.08 3 6 0.00 -0.00 0.11 -0.00 -0.00 -0.16 -0.04 -0.07 0.38 4 6 -0.02 0.01 0.25 0.01 -0.00 0.00 -0.03 -0.10 -0.09 5 6 0.05 -0.02 -0.03 -0.04 -0.06 0.15 -0.05 0.02 0.01 6 6 -0.09 0.00 -0.18 0.02 0.06 -0.00 0.01 0.05 0.01 7 1 -0.35 0.00 -0.15 0.08 0.23 0.01 0.06 0.12 0.01 8 1 -0.05 0.01 -0.42 0.01 0.03 0.03 0.01 0.06 0.04 9 1 0.26 -0.07 -0.05 -0.18 -0.25 0.14 -0.10 0.04 0.02 10 1 0.00 -0.01 -0.09 0.00 -0.02 0.38 -0.09 0.05 0.02 11 1 0.08 -0.11 0.45 -0.06 -0.05 0.01 -0.05 0.16 -0.38 12 1 -0.19 0.19 0.34 0.14 0.08 0.03 0.00 -0.48 -0.27 13 17 0.02 -0.00 -0.12 -0.00 0.01 -0.03 -0.02 0.13 -0.06 14 8 0.01 -0.01 0.07 0.01 0.01 0.26 0.11 -0.14 -0.02 15 1 0.13 0.11 0.00 0.10 -0.30 -0.34 0.16 -0.22 -0.21 16 1 -0.04 -0.04 0.05 -0.10 0.13 -0.47 -0.06 0.12 -0.31 4 5 6 A A A Frequencies -- 233.6059 307.5079 322.7332 Red. masses -- 6.1935 1.9309 4.8943 Frc consts -- 0.1991 0.1076 0.3003 IR Inten -- 8.4781 2.6043 2.1955 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 0.12 -0.01 -0.02 -0.07 -0.06 -0.06 -0.06 2 6 0.02 -0.14 -0.07 -0.01 0.00 -0.01 -0.04 -0.11 -0.00 3 6 -0.03 -0.15 -0.31 -0.02 -0.00 -0.00 0.06 -0.09 -0.02 4 6 -0.09 -0.10 0.05 -0.01 0.00 0.09 -0.13 -0.00 0.03 5 6 -0.07 -0.00 -0.01 0.07 0.05 -0.11 -0.12 0.18 -0.07 6 6 -0.03 0.03 -0.02 0.13 -0.04 0.09 -0.11 0.07 0.10 7 1 -0.11 -0.03 -0.02 0.44 -0.10 0.05 0.02 0.03 0.09 8 1 -0.01 0.09 -0.08 0.08 -0.08 0.38 -0.13 0.10 0.21 9 1 -0.01 -0.02 -0.01 0.24 0.29 -0.10 0.01 0.44 -0.05 10 1 -0.14 0.04 -0.01 -0.01 0.03 -0.37 -0.16 0.13 -0.34 11 1 -0.17 -0.34 0.25 0.08 -0.10 0.26 -0.23 -0.13 0.11 12 1 -0.16 0.17 0.19 -0.19 0.15 0.18 -0.30 0.05 0.07 13 17 -0.02 0.22 0.05 -0.08 0.01 -0.01 0.24 0.01 0.00 14 8 0.19 -0.24 0.02 0.02 -0.02 0.03 -0.18 -0.03 0.01 15 1 -0.05 0.30 0.23 -0.04 -0.21 -0.11 -0.00 -0.27 -0.13 16 1 0.23 -0.08 0.34 -0.06 0.05 -0.19 0.02 0.10 -0.25 7 8 9 A A A Frequencies -- 445.9031 486.6118 511.6000 Red. masses -- 4.1389 3.6235 3.2243 Frc consts -- 0.4849 0.5055 0.4972 IR Inten -- 13.3451 13.2624 38.4057 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.13 -0.01 -0.20 -0.04 -0.01 -0.19 0.19 -0.04 2 6 -0.13 -0.12 -0.04 -0.03 0.05 0.02 -0.13 0.07 -0.10 3 6 0.03 -0.08 -0.03 0.01 0.09 -0.04 -0.14 0.03 0.07 4 6 0.20 -0.09 -0.00 0.07 0.14 -0.02 -0.01 -0.06 0.02 5 6 0.24 0.16 0.09 0.06 0.06 0.03 -0.00 -0.08 -0.03 6 6 0.01 0.15 -0.01 -0.20 -0.09 0.09 0.08 -0.00 -0.05 7 1 -0.18 0.27 0.02 -0.36 -0.06 0.10 0.43 0.01 -0.08 8 1 0.02 -0.06 -0.23 -0.18 -0.20 -0.10 -0.00 -0.16 0.30 9 1 0.37 0.27 0.09 0.12 0.26 0.05 -0.05 -0.25 -0.05 10 1 0.13 0.19 -0.09 0.18 -0.08 -0.21 -0.04 0.00 0.16 11 1 0.04 -0.02 -0.18 0.03 0.17 -0.08 0.08 -0.03 0.06 12 1 0.34 -0.22 -0.07 0.15 0.09 -0.04 -0.06 -0.03 0.03 13 17 -0.05 -0.02 -0.00 0.02 -0.02 0.00 0.11 -0.03 -0.00 14 8 -0.15 -0.12 0.03 0.23 -0.11 -0.02 0.07 -0.06 0.05 15 1 -0.07 0.20 0.01 -0.19 -0.33 -0.09 -0.35 0.45 0.09 16 1 0.11 0.15 0.03 -0.35 0.08 -0.22 -0.12 -0.01 0.26 10 11 12 A A A Frequencies -- 602.4472 659.5604 809.1672 Red. masses -- 4.1719 2.7098 3.5984 Frc consts -- 0.8921 0.6945 1.3882 IR Inten -- 22.7619 33.9626 74.8904 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.11 0.06 -0.01 -0.01 0.00 -0.14 0.11 -0.06 2 6 -0.06 0.06 0.40 -0.06 -0.11 0.10 0.15 -0.02 0.07 3 6 -0.11 -0.02 -0.17 0.13 0.03 0.02 0.27 -0.08 -0.00 4 6 0.00 -0.11 -0.01 0.03 0.24 -0.04 0.08 -0.13 0.01 5 6 0.02 -0.04 -0.03 -0.01 0.03 -0.05 -0.05 -0.04 -0.03 6 6 0.08 0.04 -0.04 0.03 0.02 -0.06 -0.19 0.02 -0.00 7 1 0.10 0.01 -0.04 0.34 -0.05 -0.09 0.37 0.06 -0.04 8 1 0.06 -0.02 -0.00 -0.03 0.00 0.27 -0.32 -0.17 0.55 9 1 0.03 -0.11 -0.04 -0.32 -0.35 -0.07 0.01 -0.08 -0.05 10 1 -0.08 0.06 0.06 0.22 0.01 0.43 -0.04 -0.07 -0.08 11 1 0.03 -0.11 0.01 0.09 0.12 0.13 -0.00 -0.21 0.04 12 1 0.02 -0.06 0.01 -0.15 0.32 0.02 0.03 -0.11 0.02 13 17 0.04 -0.01 0.01 -0.02 -0.00 -0.00 -0.05 0.01 -0.00 14 8 -0.00 -0.00 -0.15 -0.06 -0.16 -0.02 0.03 0.11 -0.02 15 1 0.41 -0.26 -0.19 0.10 0.10 0.00 -0.04 0.32 -0.03 16 1 -0.48 0.26 -0.31 0.02 -0.04 0.06 -0.04 0.05 0.07 13 14 15 A A A Frequencies -- 843.8225 883.3005 937.7672 Red. masses -- 1.4602 2.4470 1.5159 Frc consts -- 0.6126 1.1249 0.7854 IR Inten -- 3.1702 4.5453 2.1400 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.07 -0.08 -0.12 -0.08 -0.01 -0.01 -0.05 0.10 2 6 -0.00 -0.00 0.07 0.06 0.01 0.03 -0.00 0.00 -0.07 3 6 -0.04 0.03 -0.04 0.06 -0.06 -0.00 -0.01 0.00 -0.02 4 6 -0.02 0.06 0.06 -0.13 -0.02 -0.01 0.04 -0.01 0.11 5 6 -0.03 -0.00 0.07 0.08 0.18 0.09 -0.02 0.06 -0.05 6 6 -0.01 -0.03 -0.06 0.11 -0.07 -0.10 -0.03 0.04 -0.07 7 1 0.28 0.15 -0.06 0.05 -0.05 -0.09 0.20 -0.35 -0.14 8 1 -0.06 0.01 0.22 0.10 -0.35 -0.19 -0.06 0.19 0.22 9 1 0.30 0.20 0.07 -0.09 -0.00 0.08 0.16 -0.34 -0.11 10 1 -0.07 -0.08 -0.29 0.02 0.30 0.35 -0.11 0.19 0.20 11 1 -0.17 0.26 -0.24 -0.41 -0.12 -0.08 -0.12 0.19 -0.21 12 1 0.31 -0.16 -0.07 -0.22 -0.08 -0.04 0.31 -0.28 -0.04 13 17 0.01 0.00 0.00 -0.01 0.01 -0.00 -0.00 -0.00 0.00 14 8 -0.00 -0.02 -0.01 0.03 0.06 -0.01 0.01 0.01 0.02 15 1 0.09 0.35 0.03 -0.19 0.02 0.04 0.01 -0.34 0.00 16 1 0.07 -0.30 0.24 -0.31 -0.26 0.15 -0.10 0.12 -0.15 16 17 18 A A A Frequencies -- 964.8154 981.3206 1079.0386 Red. masses -- 2.1376 2.6801 1.6371 Frc consts -- 1.1724 1.5206 1.1230 IR Inten -- 5.8266 46.8863 0.8667 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.09 -0.01 -0.02 0.20 0.05 -0.05 -0.07 0.05 2 6 0.08 -0.03 -0.01 -0.00 -0.02 -0.05 0.00 0.00 -0.01 3 6 -0.14 -0.07 -0.01 0.18 0.00 -0.01 0.02 -0.03 0.01 4 6 -0.10 0.06 -0.01 -0.14 0.09 0.04 -0.08 0.02 -0.04 5 6 0.15 0.01 0.00 -0.04 -0.13 0.04 0.10 -0.09 -0.01 6 6 -0.12 -0.06 0.03 0.11 -0.08 -0.01 0.00 0.14 0.00 7 1 0.10 -0.16 -0.00 -0.15 -0.15 0.01 0.06 0.32 0.02 8 1 -0.18 -0.35 0.20 0.14 -0.12 -0.23 0.03 0.51 0.09 9 1 0.10 -0.22 -0.02 0.27 0.10 0.05 0.26 -0.15 -0.03 10 1 0.47 -0.15 0.16 -0.15 -0.16 -0.30 0.38 -0.30 -0.10 11 1 -0.22 0.08 -0.11 -0.36 0.21 -0.23 -0.23 -0.07 -0.03 12 1 -0.14 -0.05 -0.06 0.12 -0.17 -0.10 -0.14 0.01 -0.04 13 17 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 14 8 -0.02 0.03 0.00 -0.04 -0.04 0.01 0.01 0.01 0.00 15 1 0.25 0.06 -0.07 0.02 -0.15 -0.07 -0.13 -0.12 0.05 16 1 0.31 0.25 -0.13 -0.17 0.34 -0.20 -0.30 -0.14 0.05 19 20 21 A A A Frequencies -- 1094.9218 1132.8528 1161.7001 Red. masses -- 1.6720 2.5099 1.2583 Frc consts -- 1.1810 1.8978 1.0005 IR Inten -- 3.5915 3.5187 15.4184 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.00 0.11 -0.12 0.01 0.06 -0.04 -0.01 -0.02 2 6 -0.03 0.01 -0.09 0.21 -0.11 -0.04 0.04 -0.03 0.06 3 6 -0.01 0.03 0.05 -0.13 -0.13 -0.01 -0.03 -0.00 0.04 4 6 0.02 -0.02 -0.10 0.03 0.11 0.01 -0.02 0.02 -0.09 5 6 -0.01 0.01 0.10 -0.04 -0.04 0.00 0.00 -0.02 0.03 6 6 -0.04 -0.02 -0.10 0.06 0.05 -0.03 0.01 0.04 -0.01 7 1 0.27 0.10 -0.11 0.03 0.30 0.00 -0.01 -0.27 -0.05 8 1 -0.11 -0.15 0.20 0.03 -0.23 -0.07 0.00 -0.01 0.00 9 1 0.12 0.19 0.11 -0.09 0.18 0.03 0.39 -0.15 -0.02 10 1 -0.11 0.00 -0.15 -0.16 0.03 -0.08 -0.26 0.13 -0.04 11 1 -0.10 -0.33 0.16 0.57 0.40 0.04 -0.09 -0.17 0.08 12 1 0.04 0.37 0.08 0.13 0.08 -0.01 0.32 0.41 0.08 13 17 0.00 -0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 14 8 -0.00 -0.01 0.01 -0.03 0.03 0.01 -0.00 0.01 -0.01 15 1 0.52 -0.09 -0.07 0.05 -0.12 -0.02 -0.40 -0.11 0.06 16 1 -0.29 0.04 -0.08 -0.34 -0.02 0.01 0.36 0.10 -0.03 22 23 24 A A A Frequencies -- 1187.9229 1263.8984 1278.7727 Red. masses -- 1.6079 1.3118 1.2577 Frc consts -- 1.3369 1.2347 1.2117 IR Inten -- 3.4248 10.1897 5.7767 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.09 -0.05 -0.04 -0.03 -0.01 -0.04 -0.03 0.06 2 6 0.03 -0.02 0.01 0.01 -0.01 -0.02 -0.02 -0.00 0.02 3 6 -0.06 -0.10 0.03 -0.00 0.01 0.02 -0.02 -0.01 0.00 4 6 0.10 0.03 0.00 -0.01 0.00 0.03 0.06 0.01 0.04 5 6 -0.08 0.07 0.01 -0.00 -0.00 -0.12 -0.04 -0.01 -0.02 6 6 0.02 -0.08 0.00 0.02 0.02 0.09 0.04 0.01 -0.08 7 1 -0.09 -0.32 -0.02 -0.14 0.30 0.14 0.15 0.30 -0.06 8 1 0.08 0.44 -0.01 0.03 -0.24 -0.13 0.01 -0.17 -0.05 9 1 -0.11 0.07 0.01 -0.03 -0.23 -0.14 -0.36 0.23 0.03 10 1 0.35 -0.23 -0.04 -0.07 0.09 0.08 0.25 -0.23 -0.11 11 1 -0.30 -0.21 0.01 -0.38 -0.14 -0.06 -0.33 -0.13 -0.05 12 1 0.25 0.18 0.07 0.51 0.19 0.08 0.09 -0.02 0.03 13 17 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 14 8 -0.01 0.02 -0.00 0.00 0.00 0.00 0.02 0.02 -0.00 15 1 -0.13 0.06 -0.01 0.39 0.19 -0.07 -0.19 -0.22 0.04 16 1 -0.40 -0.11 0.05 -0.08 -0.08 0.05 0.47 0.23 -0.09 25 26 27 A A A Frequencies -- 1344.8703 1374.0908 1382.3172 Red. masses -- 1.4529 1.4310 1.4468 Frc consts -- 1.5482 1.5919 1.6289 IR Inten -- 5.7369 30.6330 2.2383 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 -0.04 -0.00 -0.05 -0.01 -0.00 0.01 0.03 0.00 2 6 -0.01 -0.02 -0.01 0.00 -0.01 -0.00 0.01 -0.01 0.01 3 6 -0.01 -0.03 -0.00 0.04 0.04 0.00 -0.01 -0.02 0.00 4 6 0.05 0.04 -0.01 -0.15 -0.09 0.01 -0.01 0.03 0.01 5 6 -0.02 -0.01 0.03 0.05 0.02 0.01 0.13 -0.05 -0.03 6 6 0.05 -0.02 0.01 0.01 0.02 -0.02 -0.05 -0.12 -0.02 7 1 -0.11 -0.25 -0.00 0.04 -0.29 -0.07 0.06 0.33 0.03 8 1 0.11 0.41 -0.02 0.03 0.21 -0.01 -0.00 0.53 0.12 9 1 0.15 0.04 0.03 -0.36 0.23 0.07 -0.32 0.20 0.04 10 1 -0.06 0.01 0.02 0.29 -0.14 -0.01 -0.44 0.37 0.12 11 1 -0.07 -0.03 -0.01 0.36 0.15 0.08 -0.13 -0.00 -0.03 12 1 -0.27 -0.08 -0.04 0.55 0.15 0.07 0.09 0.06 0.01 13 17 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 14 8 0.02 0.03 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 15 1 0.58 0.25 -0.14 0.15 0.08 -0.04 -0.11 -0.02 0.02 16 1 0.40 0.13 -0.04 0.10 0.04 -0.02 0.03 0.08 -0.05 28 29 30 A A A Frequencies -- 1387.6977 1401.1923 1493.7523 Red. masses -- 2.1182 3.0549 1.1050 Frc consts -- 2.4033 3.5338 1.4527 IR Inten -- 88.9855 41.1752 7.0309 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.02 -0.07 0.04 0.02 0.02 -0.07 0.03 2 6 0.17 0.05 -0.00 0.22 0.05 0.00 0.02 0.02 0.00 3 6 -0.05 0.13 -0.00 -0.03 0.20 -0.01 -0.00 -0.00 0.00 4 6 0.05 -0.01 0.03 -0.01 -0.11 -0.01 0.00 0.00 -0.00 5 6 0.07 -0.09 -0.00 -0.07 0.11 0.01 -0.02 -0.01 -0.01 6 6 -0.00 0.13 0.00 0.02 -0.15 -0.02 -0.00 -0.01 0.01 7 1 -0.07 -0.54 -0.07 -0.02 0.54 0.07 0.15 0.03 -0.01 8 1 -0.05 -0.13 0.05 0.07 0.34 0.01 0.03 0.01 -0.14 9 1 -0.39 0.30 0.08 0.33 -0.34 -0.08 0.14 0.14 0.00 10 1 -0.15 0.04 -0.05 0.26 -0.11 0.02 0.06 -0.00 0.18 11 1 -0.43 -0.18 -0.08 0.10 -0.03 -0.01 0.01 -0.02 0.03 12 1 -0.18 -0.11 -0.01 -0.10 0.00 0.03 0.01 -0.03 -0.01 13 17 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 14 8 -0.07 -0.10 0.00 -0.09 -0.13 0.00 -0.01 -0.02 0.00 15 1 0.03 0.06 -0.01 -0.01 -0.15 -0.05 -0.17 0.57 0.25 16 1 -0.14 -0.11 0.06 0.20 0.09 0.05 -0.18 0.34 -0.55 31 32 33 A A A Frequencies -- 1508.2433 1515.5980 1531.3073 Red. masses -- 1.0867 1.1030 1.1226 Frc consts -- 1.4564 1.4928 1.5510 IR Inten -- 4.2985 12.4200 42.9068 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.00 -0.01 0.03 -0.01 0.00 0.01 -0.00 2 6 -0.00 0.01 0.00 0.01 0.01 -0.00 -0.01 -0.04 0.00 3 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.02 0.00 4 6 -0.01 0.00 -0.00 -0.01 0.03 -0.01 0.03 -0.07 0.02 5 6 -0.03 -0.04 -0.05 -0.02 -0.02 -0.02 -0.01 -0.02 -0.02 6 6 0.03 0.00 -0.03 -0.06 -0.00 0.05 -0.02 0.01 0.02 7 1 -0.34 0.06 0.02 0.55 -0.05 -0.04 0.21 -0.04 -0.01 8 1 -0.07 -0.06 0.35 0.07 0.06 -0.54 0.02 0.01 -0.21 9 1 0.31 0.50 0.01 0.16 0.19 0.00 0.11 0.19 0.01 10 1 0.15 0.04 0.57 0.03 0.03 0.24 0.05 0.00 0.22 11 1 0.01 -0.07 0.08 0.03 -0.19 0.22 -0.10 0.38 -0.50 12 1 0.08 -0.07 -0.04 0.10 -0.24 -0.12 -0.25 0.51 0.27 13 17 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 14 8 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.01 0.01 -0.00 15 1 0.00 -0.11 -0.03 0.06 -0.18 -0.08 0.01 -0.06 -0.02 16 1 0.03 -0.05 0.08 0.05 -0.11 0.18 -0.01 -0.04 0.06 34 35 36 A A A Frequencies -- 1659.8495 2913.3681 2986.2310 Red. masses -- 6.9205 1.0772 1.0808 Frc consts -- 11.2338 5.3869 5.6789 IR Inten -- 565.8963 211.1901 118.2093 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 2 6 0.03 0.57 -0.02 0.00 -0.00 -0.00 -0.00 0.00 -0.00 3 6 0.08 -0.38 0.02 -0.00 0.00 0.00 0.00 -0.00 0.00 4 6 -0.00 0.03 -0.01 -0.01 0.03 -0.07 0.03 -0.05 -0.05 5 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 6 6 -0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 7 1 0.02 -0.00 -0.01 -0.00 0.00 -0.01 0.00 -0.00 0.03 8 1 -0.02 -0.05 -0.00 0.01 -0.00 0.00 0.01 -0.00 0.00 9 1 -0.02 -0.01 0.00 -0.00 0.00 -0.04 -0.01 0.02 -0.16 10 1 -0.02 -0.00 -0.02 0.02 0.03 -0.01 -0.04 -0.07 0.02 11 1 0.16 0.28 -0.20 0.01 -0.01 -0.05 -0.38 0.64 0.63 12 1 0.11 0.35 0.17 0.05 -0.40 0.91 0.01 -0.03 0.00 13 17 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 14 8 -0.10 -0.18 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 15 1 0.16 -0.10 -0.07 0.00 -0.00 0.01 -0.01 0.01 -0.05 16 1 0.32 -0.03 0.12 0.00 -0.01 -0.01 -0.01 0.02 0.02 37 38 39 A A A Frequencies -- 2998.4554 3015.1545 3023.7975 Red. masses -- 1.0676 1.0623 1.0649 Frc consts -- 5.6554 5.6901 5.7369 IR Inten -- 83.5316 52.1891 81.4619 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 -0.05 -0.00 0.01 0.02 0.00 -0.00 -0.00 2 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 3 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.01 5 6 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.03 -0.03 -0.05 6 6 0.01 -0.00 0.01 0.04 0.00 -0.05 0.02 -0.00 0.02 7 1 -0.00 0.01 -0.05 0.09 -0.10 0.78 -0.02 0.02 -0.20 8 1 -0.14 0.02 -0.03 -0.53 0.07 -0.12 -0.20 0.02 -0.04 9 1 -0.00 0.01 -0.04 -0.00 0.00 -0.03 0.05 -0.11 0.77 10 1 -0.02 -0.03 0.01 0.09 0.13 -0.04 0.27 0.41 -0.14 11 1 -0.02 0.04 0.03 0.01 -0.01 -0.01 -0.07 0.11 0.11 12 1 0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.01 0.02 13 17 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 14 8 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 15 1 0.25 -0.23 0.86 -0.03 0.03 -0.08 0.00 -0.01 0.02 16 1 0.06 -0.24 -0.21 0.04 -0.14 -0.11 -0.01 0.04 0.03 40 41 42 A A A Frequencies -- 3046.7177 3053.0918 3063.5378 Red. masses -- 1.0912 1.1001 1.1039 Frc consts -- 5.9679 6.0418 6.1042 IR Inten -- 92.1474 146.9268 139.8421 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 -0.06 -0.00 -0.02 -0.04 -0.00 0.01 0.01 2 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 3 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 4 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 5 6 0.00 0.00 0.01 -0.02 -0.03 0.01 -0.03 -0.06 0.06 6 6 0.04 -0.00 0.01 -0.06 0.01 -0.05 0.01 -0.00 0.03 7 1 -0.00 0.01 -0.07 0.04 -0.06 0.47 -0.03 0.04 -0.30 8 1 -0.43 0.05 -0.08 0.63 -0.08 0.12 -0.11 0.01 -0.02 9 1 -0.01 0.02 -0.16 -0.00 -0.00 0.01 -0.05 0.07 -0.56 10 1 -0.03 -0.05 0.02 0.21 0.32 -0.09 0.40 0.60 -0.17 11 1 0.02 -0.03 -0.02 -0.01 0.01 0.01 0.01 -0.01 -0.01 12 1 -0.00 -0.00 0.00 -0.00 0.01 -0.02 -0.00 0.02 -0.05 13 17 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 14 8 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 15 1 0.06 -0.06 0.18 0.07 -0.07 0.23 -0.02 0.02 -0.07 16 1 -0.18 0.66 0.51 -0.07 0.27 0.20 0.03 -0.10 -0.07 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 17 and mass 34.96885 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 131.02637 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 689.604048 1303.024609 1916.411370 X 0.999886 0.014982 -0.001613 Y -0.014976 0.999881 0.003568 Z 0.001667 -0.003543 0.999992 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12560 0.06647 0.04520 Rotational constants (GHZ): 2.61707 1.38504 0.94173 Zero-point vibrational energy 337132.5 (Joules/Mol) 80.57660 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 174.45 181.45 328.40 336.11 442.44 (Kelvin) 464.34 641.56 700.13 736.08 866.79 948.96 1164.21 1214.07 1270.87 1349.24 1388.15 1411.90 1552.50 1575.35 1629.92 1671.43 1709.16 1818.47 1839.87 1934.97 1977.01 1988.85 1996.59 2016.00 2149.18 2170.03 2180.61 2203.21 2388.15 4191.69 4296.52 4314.11 4338.13 4350.57 4383.55 4392.72 4407.75 Zero-point correction= 0.128407 (Hartree/Particle) Thermal correction to Energy= 0.135984 Thermal correction to Enthalpy= 0.136928 Thermal correction to Gibbs Free Energy= 0.095956 Sum of electronic and zero-point Energies= -768.849627 Sum of electronic and thermal Energies= -768.842050 Sum of electronic and thermal Enthalpies= -768.841106 Sum of electronic and thermal Free Energies= -768.882078 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.331 28.020 86.233 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.524 Rotational 0.889 2.981 28.934 Vibrational 83.554 22.058 16.776 Vibration 1 0.609 1.931 3.080 Vibration 2 0.611 1.927 3.004 Vibration 3 0.651 1.798 1.893 Vibration 4 0.654 1.789 1.851 Vibration 5 0.697 1.659 1.376 Vibration 6 0.708 1.630 1.296 Vibration 7 0.805 1.370 0.808 Vibration 8 0.843 1.280 0.692 Vibration 9 0.867 1.224 0.630 Vibration 10 0.961 1.027 0.445 Q Log10(Q) Ln(Q) Total Bot 0.729689D-44 -44.136862 -101.628882 Total V=0 0.843725D+15 14.926201 34.368847 Vib (Bot) 0.263499D-57 -57.579221 -132.581055 Vib (Bot) 1 0.168496D+01 0.226590 0.521742 Vib (Bot) 2 0.161807D+01 0.208997 0.481234 Vib (Bot) 3 0.863568D+00 -0.063704 -0.146683 Vib (Bot) 4 0.841783D+00 -0.074800 -0.172233 Vib (Bot) 5 0.615806D+00 -0.210556 -0.484823 Vib (Bot) 6 0.581515D+00 -0.235439 -0.542118 Vib (Bot) 7 0.385859D+00 -0.413571 -0.952282 Vib (Bot) 8 0.341741D+00 -0.466303 -1.073702 Vib (Bot) 9 0.317930D+00 -0.497668 -1.145923 Vib (Bot) 10 0.247231D+00 -0.606897 -1.397433 Vib (V=0) 0.304679D+02 1.483843 3.416674 Vib (V=0) 1 0.225758D+01 0.353643 0.814294 Vib (V=0) 2 0.219356D+01 0.341150 0.785526 Vib (V=0) 3 0.149787D+01 0.175475 0.404046 Vib (V=0) 4 0.147908D+01 0.169992 0.391420 Vib (V=0) 5 0.129323D+01 0.111677 0.257145 Vib (V=0) 6 0.126692D+01 0.102748 0.236585 Vib (V=0) 7 0.113158D+01 0.053683 0.123611 Vib (V=0) 8 0.110563D+01 0.043610 0.100415 Vib (V=0) 9 0.109252D+01 0.038429 0.088487 Vib (V=0) 10 0.105778D+01 0.024397 0.056176 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.589511D+08 7.770492 17.892219 Rotational 0.469749D+06 5.671866 13.059955 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002843 0.000021582 -0.000009158 2 6 -0.000000896 0.000006777 -0.000002199 3 6 -0.000005236 -0.000012358 -0.000003151 4 6 -0.000002744 -0.000023548 0.000006305 5 6 0.000005387 -0.000003862 0.000007176 6 6 -0.000000004 0.000010203 -0.000001887 7 1 -0.000010613 0.000007554 -0.000013346 8 1 0.000008652 0.000021927 -0.000000902 9 1 0.000017891 -0.000002730 0.000016719 10 1 0.000004351 -0.000013458 0.000010319 11 1 0.000000984 -0.000032183 0.000012896 12 1 -0.000014847 -0.000028026 -0.000000911 13 17 -0.000014158 -0.000028018 -0.000001405 14 8 -0.000005744 0.000015322 -0.000009976 15 1 0.000015575 0.000028024 0.000003204 16 1 -0.000001440 0.000032797 -0.000013682 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032797 RMS 0.000013912 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001563 RMS 0.000000669 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00246 0.00304 0.00520 0.01168 0.02176 Eigenvalues --- 0.02660 0.03577 0.04042 0.04058 0.04291 Eigenvalues --- 0.04398 0.04770 0.05768 0.06095 0.06980 Eigenvalues --- 0.07500 0.07914 0.08114 0.09177 0.10100 Eigenvalues --- 0.10378 0.11421 0.17830 0.19135 0.20087 Eigenvalues --- 0.21528 0.23151 0.25271 0.26158 0.26801 Eigenvalues --- 0.28517 0.29139 0.30712 0.31951 0.32321 Eigenvalues --- 0.32536 0.32735 0.33094 0.33216 0.33719 Eigenvalues --- 0.44331 0.63714 Angle between quadratic step and forces= 71.54 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00003373 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92560 0.00000 0.00000 0.00001 0.00001 2.92561 R2 2.89742 -0.00000 0.00000 -0.00001 -0.00001 2.89742 R3 2.08204 0.00000 0.00000 0.00000 0.00000 2.08204 R4 2.07576 -0.00000 0.00000 -0.00000 -0.00000 2.07576 R5 2.60702 -0.00000 0.00000 -0.00000 -0.00000 2.60702 R6 2.41120 0.00000 0.00000 0.00000 0.00000 2.41120 R7 2.83702 -0.00000 0.00000 -0.00000 -0.00000 2.83701 R8 3.44287 -0.00000 0.00000 0.00000 0.00000 3.44287 R9 2.90762 0.00000 0.00000 0.00001 0.00001 2.90762 R10 2.08240 -0.00000 0.00000 -0.00000 -0.00000 2.08240 R11 2.09317 0.00000 0.00000 0.00000 0.00000 2.09317 R12 2.89235 -0.00000 0.00000 0.00000 0.00000 2.89235 R13 2.07759 0.00000 0.00000 0.00000 0.00000 2.07760 R14 2.07517 -0.00000 0.00000 -0.00000 -0.00000 2.07516 R15 2.07896 0.00000 0.00000 0.00000 0.00000 2.07897 R16 2.07651 -0.00000 0.00000 -0.00000 -0.00000 2.07651 A1 2.01560 -0.00000 0.00000 -0.00002 -0.00002 2.01558 A2 1.88533 0.00000 0.00000 0.00000 0.00000 1.88534 A3 1.86008 -0.00000 0.00000 -0.00001 -0.00001 1.86007 A4 1.91686 0.00000 0.00000 0.00000 0.00000 1.91686 A5 1.93211 0.00000 0.00000 0.00001 0.00001 1.93212 A6 1.84532 0.00000 0.00000 0.00001 0.00001 1.84533 A7 2.00674 -0.00000 0.00000 -0.00000 -0.00000 2.00674 A8 2.03485 -0.00000 0.00000 -0.00000 -0.00000 2.03485 A9 2.24140 0.00000 0.00000 0.00000 0.00000 2.24140 A10 2.25644 0.00000 0.00000 0.00001 0.00001 2.25645 A11 2.04725 -0.00000 0.00000 -0.00001 -0.00001 2.04724 A12 1.97823 0.00000 0.00000 -0.00000 -0.00000 1.97823 A13 1.93280 -0.00000 0.00000 -0.00001 -0.00001 1.93279 A14 1.93647 0.00000 0.00000 0.00000 0.00000 1.93647 A15 1.95596 -0.00000 0.00000 -0.00000 -0.00000 1.95596 A16 1.90196 -0.00000 0.00000 -0.00002 -0.00002 1.90194 A17 1.89992 0.00000 0.00000 0.00002 0.00002 1.89994 A18 1.83349 0.00000 0.00000 0.00001 0.00001 1.83350 A19 1.92950 -0.00000 0.00000 0.00000 0.00000 1.92950 A20 1.90880 0.00000 0.00000 0.00001 0.00001 1.90880 A21 1.91668 -0.00000 0.00000 -0.00001 -0.00001 1.91667 A22 1.90219 -0.00000 0.00000 -0.00000 -0.00000 1.90219 A23 1.93863 -0.00000 0.00000 -0.00000 -0.00000 1.93863 A24 1.86676 0.00000 0.00000 0.00000 0.00000 1.86676 A25 1.92725 -0.00000 0.00000 -0.00001 -0.00001 1.92724 A26 1.91346 0.00000 0.00000 0.00001 0.00001 1.91347 A27 1.92857 0.00000 0.00000 0.00001 0.00001 1.92857 A28 1.90175 0.00000 0.00000 0.00001 0.00001 1.90176 A29 1.93270 -0.00000 0.00000 -0.00002 -0.00002 1.93269 A30 1.85867 -0.00000 0.00000 0.00000 0.00000 1.85868 D1 0.29942 0.00000 0.00000 0.00002 0.00002 0.29945 D2 -2.86168 0.00000 0.00000 0.00003 0.00003 -2.86165 D3 -1.85400 0.00000 0.00000 0.00003 0.00003 -1.85397 D4 1.26808 -0.00000 0.00000 0.00004 0.00004 1.26812 D5 2.45313 0.00000 0.00000 0.00002 0.00002 2.45314 D6 -0.70797 -0.00000 0.00000 0.00002 0.00002 -0.70795 D7 -0.82808 -0.00000 0.00000 -0.00006 -0.00006 -0.82813 D8 1.26745 -0.00000 0.00000 -0.00005 -0.00005 1.26740 D9 -2.97235 0.00000 0.00000 -0.00003 -0.00003 -2.97239 D10 1.30864 -0.00000 0.00000 -0.00006 -0.00006 1.30858 D11 -2.87902 -0.00000 0.00000 -0.00005 -0.00005 -2.87907 D12 -0.83564 0.00000 0.00000 -0.00004 -0.00004 -0.83568 D13 -2.94333 -0.00000 0.00000 -0.00004 -0.00004 -2.94337 D14 -0.84780 0.00000 0.00000 -0.00003 -0.00003 -0.84783 D15 1.19558 0.00000 0.00000 -0.00002 -0.00002 1.19556 D16 -0.01756 -0.00000 0.00000 0.00005 0.00005 -0.01751 D17 -3.10098 -0.00000 0.00000 -0.00001 -0.00001 -3.10099 D18 -3.13689 0.00000 0.00000 0.00004 0.00004 -3.13685 D19 0.06288 -0.00000 0.00000 -0.00002 -0.00002 0.06286 D20 0.26676 0.00000 0.00000 -0.00008 -0.00008 0.26667 D21 2.38122 -0.00000 0.00000 -0.00010 -0.00010 2.38112 D22 -1.85847 -0.00000 0.00000 -0.00010 -0.00010 -1.85857 D23 -2.93114 0.00000 0.00000 -0.00002 -0.00002 -2.93116 D24 -0.81667 -0.00000 0.00000 -0.00005 -0.00005 -0.81672 D25 1.22682 -0.00000 0.00000 -0.00004 -0.00004 1.22678 D26 -0.77801 -0.00000 0.00000 0.00004 0.00004 -0.77798 D27 1.31650 -0.00000 0.00000 0.00004 0.00004 1.31654 D28 -2.92320 0.00000 0.00000 0.00004 0.00004 -2.92316 D29 -2.91275 -0.00000 0.00000 0.00005 0.00005 -2.91271 D30 -0.81824 0.00000 0.00000 0.00005 0.00005 -0.81819 D31 1.22524 0.00000 0.00000 0.00005 0.00005 1.22529 D32 1.37980 -0.00000 0.00000 0.00004 0.00004 1.37984 D33 -2.80888 -0.00000 0.00000 0.00004 0.00004 -2.80883 D34 -0.76539 0.00000 0.00000 0.00005 0.00005 -0.76535 D35 1.07548 0.00000 0.00000 0.00003 0.00003 1.07552 D36 -1.02707 0.00000 0.00000 0.00002 0.00002 -1.02705 D37 -3.06584 0.00000 0.00000 0.00002 0.00002 -3.06582 D38 -1.02299 0.00000 0.00000 0.00002 0.00002 -1.02296 D39 -3.12554 -0.00000 0.00000 0.00001 0.00001 -3.12553 D40 1.11887 -0.00000 0.00000 0.00001 0.00001 1.11889 D41 -3.07534 0.00000 0.00000 0.00002 0.00002 -3.07531 D42 1.10529 -0.00000 0.00000 0.00001 0.00001 1.10531 D43 -0.93348 -0.00000 0.00000 0.00001 0.00001 -0.93346 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000118 0.001800 YES RMS Displacement 0.000034 0.001200 YES Predicted change in Energy=-2.879023D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5482 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5332 -DE/DX = 0.0 ! ! R3 R(1,15) 1.1018 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0984 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3796 -DE/DX = 0.0 ! ! R6 R(2,14) 1.276 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5013 -DE/DX = 0.0 ! ! R8 R(3,13) 1.8219 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5386 -DE/DX = 0.0 ! ! R10 R(4,11) 1.102 -DE/DX = 0.0 ! ! R11 R(4,12) 1.1077 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5306 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0994 -DE/DX = 0.0 ! ! R14 R(5,10) 1.0981 -DE/DX = 0.0 ! ! R15 R(6,7) 1.1001 -DE/DX = 0.0 ! ! R16 R(6,8) 1.0988 -DE/DX = 0.0 ! ! A1 A(2,1,6) 115.4851 -DE/DX = 0.0 ! ! A2 A(2,1,15) 108.0215 -DE/DX = 0.0 ! ! A3 A(2,1,16) 106.5746 -DE/DX = 0.0 ! ! A4 A(6,1,15) 109.828 -DE/DX = 0.0 ! ! A5 A(6,1,16) 110.7018 -DE/DX = 0.0 ! ! A6 A(15,1,16) 105.7289 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.9778 -DE/DX = 0.0 ! ! A8 A(1,2,14) 116.5883 -DE/DX = 0.0 ! ! A9 A(3,2,14) 128.4227 -DE/DX = 0.0 ! ! A10 A(2,3,4) 129.2846 -DE/DX = 0.0 ! ! A11 A(2,3,13) 117.2986 -DE/DX = 0.0 ! ! A12 A(4,3,13) 113.3442 -DE/DX = 0.0 ! ! A13 A(3,4,5) 110.741 -DE/DX = 0.0 ! ! A14 A(3,4,11) 110.9515 -DE/DX = 0.0 ! ! A15 A(3,4,12) 112.0683 -DE/DX = 0.0 ! ! A16 A(5,4,11) 108.974 -DE/DX = 0.0 ! ! A17 A(5,4,12) 108.8574 -DE/DX = 0.0 ! ! A18 A(11,4,12) 105.0514 -DE/DX = 0.0 ! ! A19 A(4,5,6) 110.5522 -DE/DX = 0.0 ! ! A20 A(4,5,9) 109.366 -DE/DX = 0.0 ! ! A21 A(4,5,10) 109.8176 -DE/DX = 0.0 ! ! A22 A(6,5,9) 108.9876 -DE/DX = 0.0 ! ! A23 A(6,5,10) 111.0754 -DE/DX = 0.0 ! ! A24 A(9,5,10) 106.9574 -DE/DX = 0.0 ! ! A25 A(1,6,5) 110.4234 -DE/DX = 0.0 ! ! A26 A(1,6,7) 109.6332 -DE/DX = 0.0 ! ! A27 A(1,6,8) 110.4987 -DE/DX = 0.0 ! ! A28 A(5,6,7) 108.9623 -DE/DX = 0.0 ! ! A29 A(5,6,8) 110.7358 -DE/DX = 0.0 ! ! A30 A(7,6,8) 106.4941 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 17.1557 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) -163.962 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) -106.2264 -DE/DX = 0.0 ! ! D4 D(15,1,2,14) 72.6559 -DE/DX = 0.0 ! ! D5 D(16,1,2,3) 140.5538 -DE/DX = 0.0 ! ! D6 D(16,1,2,14) -40.5639 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -47.4453 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) 72.6196 -DE/DX = 0.0 ! ! D9 D(2,1,6,8) -170.3033 -DE/DX = 0.0 ! ! D10 D(15,1,6,5) 74.9794 -DE/DX = 0.0 ! ! D11 D(15,1,6,7) -164.9557 -DE/DX = 0.0 ! ! D12 D(15,1,6,8) -47.8786 -DE/DX = 0.0 ! ! D13 D(16,1,6,5) -168.6405 -DE/DX = 0.0 ! ! D14 D(16,1,6,7) -48.5756 -DE/DX = 0.0 ! ! D15 D(16,1,6,8) 68.5015 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -1.0063 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -177.6732 -DE/DX = 0.0 ! ! D18 D(14,2,3,4) -179.7305 -DE/DX = 0.0 ! ! D19 D(14,2,3,13) 3.6026 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 15.2839 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) 136.4341 -DE/DX = 0.0 ! ! D22 D(2,3,4,12) -106.4827 -DE/DX = 0.0 ! ! D23 D(13,3,4,5) -167.9419 -DE/DX = 0.0 ! ! D24 D(13,3,4,11) -46.7918 -DE/DX = 0.0 ! ! D25 D(13,3,4,12) 70.2915 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) -44.5767 -DE/DX = 0.0 ! ! D27 D(3,4,5,9) 75.43 -DE/DX = 0.0 ! ! D28 D(3,4,5,10) -167.4871 -DE/DX = 0.0 ! ! D29 D(11,4,5,6) -166.8885 -DE/DX = 0.0 ! ! D30 D(11,4,5,9) -46.8818 -DE/DX = 0.0 ! ! D31 D(11,4,5,10) 70.2011 -DE/DX = 0.0 ! ! D32 D(12,4,5,6) 79.0565 -DE/DX = 0.0 ! ! D33 D(12,4,5,9) -160.9368 -DE/DX = 0.0 ! ! D34 D(12,4,5,10) -43.8539 -DE/DX = 0.0 ! ! D35 D(4,5,6,1) 61.6206 -DE/DX = 0.0 ! ! D36 D(4,5,6,7) -58.8468 -DE/DX = 0.0 ! ! D37 D(4,5,6,8) -175.6598 -DE/DX = 0.0 ! ! D38 D(9,5,6,1) -58.6129 -DE/DX = 0.0 ! ! D39 D(9,5,6,7) -179.0803 -DE/DX = 0.0 ! ! D40 D(9,5,6,8) 64.1067 -DE/DX = 0.0 ! ! D41 D(10,5,6,1) -176.2039 -DE/DX = 0.0 ! ! D42 D(10,5,6,7) 63.3287 -DE/DX = 0.0 ! ! D43 D(10,5,6,8) -53.4843 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.319888D+01 0.813074D+01 0.271212D+02 x 0.241415D+01 0.613616D+01 0.204680D+02 y -0.544745D-01 -0.138460D+00 -0.461854D+00 z -0.209803D+01 -0.533267D+01 -0.177879D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.100430D+03 0.148821D+02 0.165586D+02 aniso 0.478004D+02 0.708329D+01 0.788123D+01 xx 0.112700D+03 0.167004D+02 0.185817D+02 yx -0.111179D+01 -0.164750D+00 -0.183309D+00 yy 0.696577D+02 0.103222D+02 0.114850D+02 zx 0.635777D+01 0.942124D+00 0.104825D+01 zy -0.271199D+00 -0.401875D-01 -0.447146D-01 zz 0.118932D+03 0.176239D+02 0.196092D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00753083 0.02373020 -0.02549965 6 2.08047214 0.04579429 -2.07461935 6 4.52136721 0.06014020 -1.15898544 6 5.43189605 0.09595076 1.52770915 6 3.27886056 -0.59933680 3.35397628 6 0.84759017 0.79218355 2.63406743 1 1.19959766 2.84036451 2.69008464 1 -0.65341177 0.41387684 4.01818553 1 2.93668081 -2.64675266 3.26794527 1 3.84040632 -0.16091913 5.30302123 1 7.00678821 -1.23934679 1.79805261 1 6.20368580 1.96405030 2.07167849 17 7.07240249 0.21063299 -3.46612871 8 1.34104912 0.00636169 -4.36930347 1 -0.84111147 -1.88350911 0.02421006 1 -1.51528348 1.27933723 -0.70292686 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.319888D+01 0.813074D+01 0.271212D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.319888D+01 0.813074D+01 0.271212D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.100430D+03 0.148821D+02 0.165586D+02 aniso 0.478004D+02 0.708329D+01 0.788123D+01 xx 0.122528D+03 0.181567D+02 0.202021D+02 yx 0.138180D+01 0.204762D+00 0.227828D+00 yy 0.696648D+02 0.103233D+02 0.114862D+02 zx -0.218272D+01 -0.323445D+00 -0.359882D+00 zy -0.273799D-01 -0.405728D-02 -0.451433D-02 zz 0.109097D+03 0.161664D+02 0.179876D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-31G(d)\C6H8Cl1O1(1-)\BESSELMAN\19-J an-2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d) Freq\\C6H8OCl(-1) 2-chlorocyclohexanone enolate\\-1,1\C,-0.012895 4925,-0.0123564197,0.006056435\C,-0.1064551381,0.0030111371,1.55131119 33\C,1.1065401671,-0.0028052111,2.2084559306\C,2.495459678,-0.04222348 99,1.6399431472\C,2.4802085137,0.3003422124,0.1399951602\C,1.342945786 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FESTINA LENTE! - IMPERATOR AUGUSTUS Job cpu time: 0 days 0 hours 17 minutes 21.8 seconds. Elapsed time: 0 days 0 hours 1 minutes 27.5 seconds. File lengths (MBytes): RWF= 79 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Tue Jan 19 06:03:45 2021.